1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

C45H44F2N12O3 — CID 177359338

IUPAC1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2C2(c4nn[nH]n4)CC2)CC3)cc(C)c1F
InChIInChI=1S/C45H44F2N12O3/c1-25-18-30(19-26(2)38(25)46)59-40(57-16-15-56(43(57)61)36-9-8-35-31(39(36)47)23-48-54(35)5)32-24-55(14-10-33(32)51-59)41(60)37-21-29-20-27(28-11-17-62-44(3,4)22-28)6-7-34(29)58(37)45(12-13-45)42-49-52-53-50-42/h6-9,15-16,18-21,23,28H,10-14,17,22,24H2,1-5H3,(H,49,50,52,53)/t28-/m0/s1
InChIKeyOXRMQZSSLJNLRS-NDEPHWFRSA-N
MW838.92 g/mol
LogP6.47
Rot. Bonds7

About 1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (PubChem CID 177359338) has the molecular formula C45H44F2N12O3 and a molecular weight of 838.92 g/mol. Its IUPAC name is 1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

Molecular Properties

Compound Name1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
PubChem CID177359338
Molecular FormulaC45H44F2N12O3
Molecular Weight838.92 g/mol
Exact Mass838.36
IUPAC Name1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2C2(c4nn[nH]n4)CC2)CC3)cc(C)c1F
InChIInChI=1S/C45H44F2N12O3/c1-25-18-30(19-26(2)38(25)46)59-40(57-16-15-56(43(57)61)36-9-8-35-31(39(36)47)23-48-54(35)5)32-24-55(14-10-33(32)51-59)41(60)37-21-29-20-27(28-11-17-62-44(3,4)22-28)6-7-34(29)58(37)45(12-13-45)42-49-52-53-50-42/h6-9,15-16,18-21,23,28H,10-14,17,22,24H2,1-5H3,(H,49,50,52,53)/t28-/m0/s1
InChIKeyOXRMQZSSLJNLRS-NDEPHWFRSA-N
XLogP6.47
TPSA151.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.92
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one with MolForge

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Related Compounds

3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one
CID 177359022
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 139328259
3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 177359001
3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 177359072
1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one
CID 177359414
3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 177359081
3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 176798158
3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 176798191
1-[5-[2-(1-aminoethyl)-7-(oxan-4-yl)quinoline-3-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177358949
1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 178096395
1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 178096450
(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde
CID 176798102

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The IUPAC name of 1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (CID 177359338) is 1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.
What is the SMILES notation for 1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The canonical SMILES for 1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2C2(c4nn[nH]n4)CC2)CC3)cc(C)c1F.
What is the InChIKey of 1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The InChIKey is OXRMQZSSLJNLRS-NDEPHWFRSA-N. The full InChI is InChI=1S/C45H44F2N12O3/c1-25-18-30(19-26(2)38(25)46)59-40(57-16-15-56(43(57)61)36-9-8-35-31(39(36)47)23-48-54(35)5)32-24-55(14-10-33(32)51-59)41(60)37-21-29-20-27(28-11-17-62-44(3,4)22-28)6-7-34(29)58(37)45(12-13-45)42-49-52-53-50-42/h6-9,15-16,18-21,23,28H,10-14,17,22,24H2,1-5H3,(H,49,50,52,53)/t28-/m0/s1.
What are the key properties of 1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one has a molecular weight of 838.92 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[1-(2H-tetrazol-5-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is sourced from PubChem (CID 177359338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).