1-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

C47H46F2N10O5S — CID 178096406

About 1-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-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)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-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 178096406) has the molecular formula C47H46F2N10O5S and a molecular weight of 901.01 g/mol. Its IUPAC name is 1-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-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)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-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: 178096406
• Molecular Formula: C47H46F2N10O5S
• Molecular Weight: 901.01 g/mol
• Exact Mass: 900.33
• IUPAC Name: 1-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
• SMILES: C[C@H]1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2-n2ccn(-c3ccc4c(cnn4C)c3F)c2=O)CCN1C(=O)c1cc2cc([C@@H]3CCOC(C)(C)C3)ccc2n1S(=O)(=O)c1cnn(C)c1
• InChI: InChI=1S/C47H46F2N10O5S/c1-27-42-37(14-16-55(27)45(60)41-21-31-20-29(30-15-19-64-47(2,3)23-30)8-11-38(31)59(41)65(62,63)33-24-50-53(4)26-33)52-58(32-9-10-36(48)34(22-32)28-6-7-28)44(42)57-18-17-56(46(57)61)40-13-12-39-35(43(40)49)25-51-54(39)5/h8-13,17-18,20-22,24-28,30H,6-7,14-16,19,23H2,1-5H3/t27-,30+/m0/s1
• InChIKey: JKEKBDPGHSQKFG-BHBYDHKZSA-N
• XLogP: 7.21
• TPSA: 149.00 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.01
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-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)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (CID 178096406) is 1-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-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)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-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)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is C[C@H]1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2-n2ccn(-c3ccc4c(cnn4C)c3F)c2=O)CCN1C(=O)c1cc2cc([C@@H]3CCOC(C)(C)C3)ccc2n1S(=O)(=O)c1cnn(C)c1.

What is the InChIKey of 1-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-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 JKEKBDPGHSQKFG-BHBYDHKZSA-N. The full InChI is InChI=1S/C47H46F2N10O5S/c1-27-42-37(14-16-55(27)45(60)41-21-31-20-29(30-15-19-64-47(2,3)23-30)8-11-38(31)59(41)65(62,63)33-24-50-53(4)26-33)52-58(32-9-10-36(48)34(22-32)28-6-7-28)44(42)57-18-17-56(46(57)61)40-13-12-39-35(43(40)49)25-51-54(39)5/h8-13,17-18,20-22,24-28,30H,6-7,14-16,19,23H2,1-5H3/t27-,30+/m0/s1.

What are the key properties of 1-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-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)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-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 901.01 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-5-[5-[(4R)-2,2-dimethyloxan-4-yl]-1-(1-methylpyrazol-4-yl)sulfonylindole-2-carbonyl]-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 178096406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).