3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine

C30H31F3N8OS — CID 168946613

About 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine

3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine (PubChem CID 168946613) has the molecular formula C30H31F3N8OS and a molecular weight of 608.69 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine
• PubChem CID: 168946613
• Molecular Formula: C30H31F3N8OS
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.23
• IUPAC Name: 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine
• SMILES: CC(Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C)C5)c4)cnc(N)c23)ccc1NSC(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C30H31F3N8OS/c1-17(18-4-7-21(31)8-5-18)42-25-12-19(6-9-24(25)38-43-30(32)33)27-26-28(40(3)37-27)23(14-35-29(26)34)20-13-36-41(15-20)22-10-11-39(2)16-22/h4-9,12-15,17,22,30,38H,10-11,16H2,1-3H3,(H2,34,35)
• InChIKey: HLOQFEMJIVIAKB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 99.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine?

The IUPAC name of 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine (CID 168946613) is 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine.

What is the SMILES notation for 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine?

The canonical SMILES for 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine is CC(Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C)C5)c4)cnc(N)c23)ccc1NSC(F)F)c1ccc(F)cc1.

What is the InChIKey of 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine?

The InChIKey is HLOQFEMJIVIAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8OS/c1-17(18-4-7-21(31)8-5-18)42-25-12-19(6-9-24(25)38-43-30(32)33)27-26-28(40(3)37-27)23(14-35-29(26)34)20-13-36-41(15-20)22-10-11-39(2)16-22/h4-9,12-15,17,22,30,38H,10-11,16H2,1-3H3,(H2,34,35).

What are the key properties of 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine?

3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine has a molecular weight of 608.69 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-7-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 168946613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).