5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one

C30H27Cl2FN4O4S — CID 168935007

About 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one

5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one (PubChem CID 168935007) has the molecular formula C30H27Cl2FN4O4S and a molecular weight of 629.54 g/mol. Its IUPAC name is 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one
• PubChem CID: 168935007
• Molecular Formula: C30H27Cl2FN4O4S
• Molecular Weight: 629.54 g/mol
• Exact Mass: 628.11
• IUPAC Name: 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one
• SMILES: C[C@H]1c2nn(C)c(-c3cc(Cl)cc(C4(S(C)(=O)=O)CC4)c3)c2CCN1C(=O)c1cc(F)cc(-c2ccc(=O)[nH]c2)c1Cl
• InChI: InChI=1S/C30H27Cl2FN4O4S/c1-16-27-22(28(36(2)35-27)18-10-19(12-20(31)11-18)30(7-8-30)42(3,40)41)6-9-37(16)29(39)24-14-21(33)13-23(26(24)32)17-4-5-25(38)34-15-17/h4-5,10-16H,6-9H2,1-3H3,(H,34,38)/t16-/m0/s1
• InChIKey: IBNLUMBHTREZME-INIZCTEOSA-N
• XLogP: 5.68
• TPSA: 105.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?

The IUPAC name of 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one (CID 168935007) is 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one.

What is the SMILES notation for 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?

The canonical SMILES for 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one is C[C@H]1c2nn(C)c(-c3cc(Cl)cc(C4(S(C)(=O)=O)CC4)c3)c2CCN1C(=O)c1cc(F)cc(-c2ccc(=O)[nH]c2)c1Cl.

What is the InChIKey of 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?

The InChIKey is IBNLUMBHTREZME-INIZCTEOSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O4S/c1-16-27-22(28(36(2)35-27)18-10-19(12-20(31)11-18)30(7-8-30)42(3,40)41)6-9-37(16)29(39)24-14-21(33)13-23(26(24)32)17-4-5-25(38)34-15-17/h4-5,10-16H,6-9H2,1-3H3,(H,34,38)/t16-/m0/s1.

What are the key properties of 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?

5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one has a molecular weight of 629.54 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[(7S)-3-[3-chloro-5-(1-methylsulfonylcyclopropyl)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one is sourced from PubChem (CID 168935007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).