3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate

C161H147BrF10N50O18 — CID 157349000

IUPAC3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate
SMILESCCOC(=O)CCC1=CC(C2CC2)=CC2N=C(Cn3cc(C(=O)CCc4c(-n5cnnn5)ccc(OC)c4F)nn3)N=C12.COc1ccc(-c2ccc(C(=O)O)cc2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)c1F.COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C(F)(F)F)c4n3)nn2)c1F.COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C5(F)COC5)c4n3)nn2)c1F.COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(CCC(=O)O)c4n3)nn2)c1F.O=C(CCc1c(-n2cnnn2)ccc(Br)c1F)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1
InChIInChI=1S/C30H26FN5O4.C29H30FN9O4.C27H25F2N9O3.C27H26FN9O4.C25H21F4N9O2.C23H19BrFN9O/c1-40-27-12-10-23(19-4-6-20(7-5-19)30(38)39)24(29(27)31)9-11-26(37)25-17-36(34-33-25)16-22-15-35-14-21(18-2-3-18)8-13-28(35)32-22;1-3-43-27(41)11-6-18-12-19(17-4-5-17)13-21-29(18)33-26(32-21)15-38-14-22(34-36-38)24(40)9-7-20-23(39-16-31-35-37-39)8-10-25(42-2)28(20)30;1-40-24-7-5-22(38-15-30-33-35-38)19(25(24)28)4-6-23(39)21-12-37(34-32-21)11-18-10-36-9-17(16-2-3-16)8-20(26(36)31-18)27(29)13-41-14-27;1-41-24-8-6-22(37-15-29-32-34-37)20(26(24)28)5-7-23(38)21-14-36(33-31-21)13-19-12-35-11-18(16-2-3-16)10-17(27(35)30-19)4-9-25(39)40;1-40-22-7-5-20(38-13-30-33-35-38)17(23(22)26)4-6-21(39)19-12-37(34-32-19)11-16-10-36-9-15(14-2-3-14)8-18(24(36)31-16)25(27,28)29;24-18-5-6-20(34-13-26-29-31-34)17(23(18)25)4-7-21(35)19-12-33(30-28-19)11-16-10-32-9-15(14-1-2-14)3-8-22(32)27-16/h4-8,10,12-15,17-18H,2-3,9,11,16H2,1H3,(H,38,39);8,10,12-14,16-17,21H,3-7,9,11,15H2,1-2H3;5,7-10,12,15-16H,2-4,6,11,13-14H2,1H3;6,8,10-12,14-16H,2-5,7,9,13H2,1H3,(H,39,40);5,7-10,12-14H,2-4,6,11H2,1H3;3,5-6,8-10,12-14H,1-2,4,7,11H2
InChIKeyBHHQHPLPTYWEJY-UHFFFAOYSA-N
MW3340.16 g/mol
LogP21.38
Rot. Bonds62

About 3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate

3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate (PubChem CID 157349000) has the molecular formula C161H147BrF10N50O18 and a molecular weight of 3340.16 g/mol. Its IUPAC name is 3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate.

Molecular Properties

Compound Name3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate
PubChem CID157349000
Molecular FormulaC161H147BrF10N50O18
Molecular Weight3340.16 g/mol
Exact Mass3337.11
IUPAC Name3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate
SMILESCCOC(=O)CCC1=CC(C2CC2)=CC2N=C(Cn3cc(C(=O)CCc4c(-n5cnnn5)ccc(OC)c4F)nn3)N=C12.COc1ccc(-c2ccc(C(=O)O)cc2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)c1F.COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C(F)(F)F)c4n3)nn2)c1F.COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C5(F)COC5)c4n3)nn2)c1F.COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(CCC(=O)O)c4n3)nn2)c1F.O=C(CCc1c(-n2cnnn2)ccc(Br)c1F)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1
InChIInChI=1S/C30H26FN5O4.C29H30FN9O4.C27H25F2N9O3.C27H26FN9O4.C25H21F4N9O2.C23H19BrFN9O/c1-40-27-12-10-23(19-4-6-20(7-5-19)30(38)39)24(29(27)31)9-11-26(37)25-17-36(34-33-25)16-22-15-35-14-21(18-2-3-18)8-13-28(35)32-22;1-3-43-27(41)11-6-18-12-19(17-4-5-17)13-21-29(18)33-26(32-21)15-38-14-22(34-36-38)24(40)9-7-20-23(39-16-31-35-37-39)8-10-25(42-2)28(20)30;1-40-24-7-5-22(38-15-30-33-35-38)19(25(24)28)4-6-23(39)21-12-37(34-32-21)11-18-10-36-9-17(16-2-3-16)8-20(26(36)31-18)27(29)13-41-14-27;1-41-24-8-6-22(37-15-29-32-34-37)20(26(24)28)5-7-23(38)21-14-36(33-31-21)13-19-12-35-11-18(16-2-3-16)10-17(27(35)30-19)4-9-25(39)40;1-40-22-7-5-20(38-13-30-33-35-38)17(23(22)26)4-6-21(39)19-12-37(34-32-19)11-16-10-36-9-15(14-2-3-14)8-18(24(36)31-16)25(27,28)29;24-18-5-6-20(34-13-26-29-31-34)17(23(18)25)4-7-21(35)19-12-33(30-28-19)11-16-10-32-9-15(14-1-2-14)3-8-22(32)27-16/h4-8,10,12-15,17-18H,2-3,9,11,16H2,1H3,(H,38,39);8,10,12-14,16-17,21H,3-7,9,11,15H2,1-2H3;5,7-10,12,15-16H,2-4,6,11,13-14H2,1H3;6,8,10-12,14-16H,2-5,7,9,13H2,1H3,(H,39,40);5,7-10,12-14H,2-4,6,11H2,1H3;3,5-6,8-10,12-14H,1-2,4,7,11H2
InChIKeyBHHQHPLPTYWEJY-UHFFFAOYSA-N
XLogP21.38
TPSA772.18 Ų
H-Bond Donors2
H-Bond Acceptors66
Rotatable Bonds62
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003340.16
LogP ≤ 521.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1066

Analyze 3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate with MolForge

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Related Compounds

1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one
CID 157349002
N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-2-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]acetamide
CID 165130862
1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-(5-methoxy-2-methylsulfonylphenyl)propan-1-one
CID 160893149
3-[2-[[4-[3-(7-chloroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanamide;3-[2-[[4-[3-(7-chloroimidazo[1,5-a]pyridin-1-yl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid
CID 158096855
1-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid
CID 139487588
1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
CID 175623402
3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid
CID 156708649
benzyl 1-[(6-cyclopropyl-8-propylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate
CID 153431050
2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid
CID 158175224
(Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide
CID 165130801
(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide
CID 156708594
1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)propan-1-one
CID 159130518

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate?
The IUPAC name of 3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate (CID 157349000) is 3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate.
What is the SMILES notation for 3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate?
The canonical SMILES for 3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate is CCOC(=O)CCC1=CC(C2CC2)=CC2N=C(Cn3cc(C(=O)CCc4c(-n5cnnn5)ccc(OC)c4F)nn3)N=C12.COc1ccc(-c2ccc(C(=O)O)cc2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)ccc4n3)nn2)c1F.COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C(F)(F)F)c4n3)nn2)c1F.COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C5(F)COC5)c4n3)nn2)c1F.COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(CCC(=O)O)c4n3)nn2)c1F.O=C(CCc1c(-n2cnnn2)ccc(Br)c1F)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.
What is the InChIKey of 3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate?
The InChIKey is BHHQHPLPTYWEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O4.C29H30FN9O4.C27H25F2N9O3.C27H26FN9O4.C25H21F4N9O2.C23H19BrFN9O/c1-40-27-12-10-23(19-4-6-20(7-5-19)30(38)39)24(29(27)31)9-11-26(37)25-17-36(34-33-25)16-22-15-35-14-21(18-2-3-18)8-13-28(35)32-22;1-3-43-27(41)11-6-18-12-19(17-4-5-17)13-21-29(18)33-26(32-21)15-38-14-22(34-36-38)24(40)9-7-20-23(39-16-31-35-37-39)8-10-25(42-2)28(20)30;1-40-24-7-5-22(38-15-30-33-35-38)19(25(24)28)4-6-23(39)21-12-37(34-32-21)11-18-10-36-9-17(16-2-3-16)8-20(26(36)31-18)27(29)13-41-14-27;1-41-24-8-6-22(37-15-29-32-34-37)20(26(24)28)5-7-23(38)21-14-36(33-31-21)13-19-12-35-11-18(16-2-3-16)10-17(27(35)30-19)4-9-25(39)40;1-40-22-7-5-20(38-13-30-33-35-38)17(23(22)26)4-6-21(39)19-12-37(34-32-19)11-16-10-36-9-15(14-2-3-14)8-18(24(36)31-16)25(27,28)29;24-18-5-6-20(34-13-26-29-31-34)17(23(18)25)4-7-21(35)19-12-33(30-28-19)11-16-10-32-9-15(14-1-2-14)3-8-22(32)27-16/h4-8,10,12-15,17-18H,2-3,9,11,16H2,1H3,(H,38,39);8,10,12-14,16-17,21H,3-7,9,11,15H2,1-2H3;5,7-10,12,15-16H,2-4,6,11,13-14H2,1H3;6,8,10-12,14-16H,2-5,7,9,13H2,1H3,(H,39,40);5,7-10,12-14H,2-4,6,11H2,1H3;3,5-6,8-10,12-14H,1-2,4,7,11H2.
What are the key properties of 3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate?
3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate has a molecular weight of 3340.16 g/mol, XLogP of 21.38, 62 rotatable bonds, 2 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]propanoic acid;1-[1-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;4-[2-[3-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-oxopropyl]-3-fluoro-4-methoxyphenyl]benzoic acid;1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one;ethyl 3-[6-cyclopropyl-2-[[4-[3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propanoyl]triazol-1-yl]methyl]-7aH-benzimidazol-4-yl]propanoate is sourced from PubChem (CID 157349000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).