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

C46H46F2N10O5S — CID 178096395

About 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

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 (PubChem CID 178096395) has the molecular formula C46H46F2N10O5S and a molecular weight of 889.00 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 178096395
• Molecular Formula: C46H46F2N10O5S
• Molecular Weight: 889.00 g/mol
• Exact Mass: 888.33
• IUPAC Name: 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
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOC(C)(C)C5)ccc4n2S(=O)(=O)c2cnn(C)c2)CC3)cc(C)c1F
• InChI: InChI=1S/C46H46F2N10O5S/c1-26-18-32(19-27(2)41(26)47)57-43(56-16-15-55(45(56)60)38-11-10-37-34(42(38)48)24-50-53(37)7)40-28(3)54(14-12-35(40)51-57)44(59)39-21-31-20-29(30-13-17-63-46(4,5)22-30)8-9-36(31)58(39)64(61,62)33-23-49-52(6)25-33/h8-11,15-16,18-21,23-25,28,30H,12-14,17,22H2,1-7H3/t28-,30?/m0/s1
• InChIKey: SWCVGLHLNWVPMF-MBCWZBCWSA-N
• XLogP: 6.95
• TPSA: 149.00 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.00
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOC(C)(C)C5)ccc4n2S(=O)(=O)c2cnn(C)c2)CC3)cc(C)c1F.

What is the InChIKey of 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?

The InChIKey is SWCVGLHLNWVPMF-MBCWZBCWSA-N. The full InChI is InChI=1S/C46H46F2N10O5S/c1-26-18-32(19-27(2)41(26)47)57-43(56-16-15-55(45(56)60)38-11-10-37-34(42(38)48)24-50-53(37)7)40-28(3)54(14-12-35(40)51-57)44(59)39-21-31-20-29(30-13-17-63-46(4,5)22-30)8-9-36(31)58(39)64(61,62)33-23-49-52(6)25-33/h8-11,15-16,18-21,23-25,28,30H,12-14,17,22H2,1-7H3/t28-,30?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 889.00 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 178096395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).