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

C29H27ClF3N7O2S — CID 168946286

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

3-[3-[(4-chloro-3-fluorophenyl)methoxy]-4-(difluoromethylsulfanylamino)phenyl]-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine (PubChem CID 168946286) has the molecular formula C29H27ClF3N7O2S and a molecular weight of 630.10 g/mol. Its IUPAC name is 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-4-(difluoromethylsulfanylamino)phenyl]-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-4-(difluoromethylsulfanylamino)phenyl]-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine
• PubChem CID: 168946286
• Molecular Formula: C29H27ClF3N7O2S
• Molecular Weight: 630.10 g/mol
• Exact Mass: 629.16
• IUPAC Name: 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-4-(difluoromethylsulfanylamino)phenyl]-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine
• SMILES: Cn1nc(-c2ccc(NSC(F)F)c(OCc3ccc(Cl)c(F)c3)c2)c2c(N)ncc(-c3cnn(C4CCOCC4)c3)c21
• InChI: InChI=1S/C29H27ClF3N7O2S/c1-39-27-20(18-12-36-40(14-18)19-6-8-41-9-7-19)13-35-28(34)25(27)26(37-39)17-3-5-23(38-43-29(32)33)24(11-17)42-15-16-2-4-21(30)22(31)10-16/h2-5,10-14,19,29,38H,6-9,15H2,1H3,(H2,34,35)
• InChIKey: RBEXVMAJCRCGLQ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 105.04 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	630.10
LogP ≤ 5	7.09
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-[3-[(4-chloro-3-fluorophenyl)methoxy]-4-(difluoromethylsulfanylamino)phenyl]-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine?

The IUPAC name of 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-4-(difluoromethylsulfanylamino)phenyl]-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine (CID 168946286) is 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-4-(difluoromethylsulfanylamino)phenyl]-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine.

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

The canonical SMILES for 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-4-(difluoromethylsulfanylamino)phenyl]-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine is Cn1nc(-c2ccc(NSC(F)F)c(OCc3ccc(Cl)c(F)c3)c2)c2c(N)ncc(-c3cnn(C4CCOCC4)c3)c21.

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

The InChIKey is RBEXVMAJCRCGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N7O2S/c1-39-27-20(18-12-36-40(14-18)19-6-8-41-9-7-19)13-35-28(34)25(27)26(37-39)17-3-5-23(38-43-29(32)33)24(11-17)42-15-16-2-4-21(30)22(31)10-16/h2-5,10-14,19,29,38H,6-9,15H2,1H3,(H2,34,35).

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

3-[3-[(4-chloro-3-fluorophenyl)methoxy]-4-(difluoromethylsulfanylamino)phenyl]-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine has a molecular weight of 630.10 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-4-(difluoromethylsulfanylamino)phenyl]-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 168946286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).