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

C25H21F4N9O2 — CID 157349002

IUPAC1-[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
SMILESCOc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C(F)(F)F)c4n3)nn2)c1F
InChIInChI=1S/C25H21F4N9O2/c1-40-22-7-5-20(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/h5,7-10,12-14H,2-4,6,11H2,1H3
InChIKeyJJTKNITTXLPYEH-UHFFFAOYSA-N
MW555.50 g/mol
LogP3.81
Rot. Bonds9

About 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

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 (PubChem CID 157349002) has the molecular formula C25H21F4N9O2 and a molecular weight of 555.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID157349002
Molecular FormulaC25H21F4N9O2
Molecular Weight555.50 g/mol
Exact Mass555.18
IUPAC Name1-[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
SMILESCOc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C(F)(F)F)c4n3)nn2)c1F
InChIInChI=1S/C25H21F4N9O2/c1-40-22-7-5-20(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/h5,7-10,12-14H,2-4,6,11H2,1H3
InChIKeyJJTKNITTXLPYEH-UHFFFAOYSA-N
XLogP3.81
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
CID 175623402
(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
2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid
CID 158175224
1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-3-(5-methoxy-2-methylsulfonylphenyl)propan-1-one
CID 160893149
methyl 6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 67085560
1-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid
CID 139487588
1-[[6-cyclopropyl-8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxamide
CID 175752949
1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
CID 163759832
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
lithium;3-(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)-1-[1-[[6-cyclopropyl-8-(1,2,4-triazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]propan-1-one;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;1-[[6-cyclopropyl-8-(1,2,4-triazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid;methyl 1-[(8-amino-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate;methyl 1-[[6-cyclopropyl-8-(1,2,4-triazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate;N-(2-oxoethyl)formamide;hydroxide
CID 158609138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C(F)(F)F)c4n3)nn2)c1F.
What is the InChIKey of 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?
The InChIKey is JJTKNITTXLPYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N9O2/c1-40-22-7-5-20(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/h5,7-10,12-14H,2-4,6,11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 555.50 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157349002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).