4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile

C26H20F3N5O — CID 168934892

About 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile

4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile (PubChem CID 168934892) has the molecular formula C26H20F3N5O and a molecular weight of 475.47 g/mol. Its IUPAC name is 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile
• PubChem CID: 168934892
• Molecular Formula: C26H20F3N5O
• Molecular Weight: 475.47 g/mol
• Exact Mass: 475.16
• IUPAC Name: 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile
• SMILES: C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(-c2c[nH]c(C#N)c2)c1
• InChI: InChI=1S/C26H20F3N5O/c1-14-24-23(25(33(2)32-24)16-7-20(28)11-21(29)8-16)3-4-34(14)26(35)17-5-15(6-19(27)9-17)18-10-22(12-30)31-13-18/h5-11,13-14,31H,3-4H2,1-2H3/t14-/m0/s1
• InChIKey: GPRPOVMIGOLAHO-AWEZNQCLSA-N
• XLogP: 5.13
• TPSA: 77.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile?

The IUPAC name of 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile (CID 168934892) is 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile.

What is the SMILES notation for 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile?

The canonical SMILES for 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile is C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(-c2c[nH]c(C#N)c2)c1.

What is the InChIKey of 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile?

The InChIKey is GPRPOVMIGOLAHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H20F3N5O/c1-14-24-23(25(33(2)32-24)16-7-20(28)11-21(29)8-16)3-4-34(14)26(35)17-5-15(6-19(27)9-17)18-10-22(12-30)31-13-18/h5-11,13-14,31H,3-4H2,1-2H3/t14-/m0/s1.

What are the key properties of 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile?

4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 475.47 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 168934892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).