[1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine

C30H33Cl2F5N8O — CID 160508887

About [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine

[1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine (PubChem CID 160508887) has the molecular formula C30H33Cl2F5N8O and a molecular weight of 687.55 g/mol. Its IUPAC name is [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine
• PubChem CID: 160508887
• Molecular Formula: C30H33Cl2F5N8O
• Molecular Weight: 687.55 g/mol
• Exact Mass: 686.21
• IUPAC Name: [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine
• SMILES: FCc1ccn(-c2cc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.OCc1ccn(-c2cc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C15H16ClF3N4.C15H17ClF2N4O/c16-10-7-13(20-11-1-4-15(18,19)5-2-11)21-14(8-10)23-6-3-12(9-17)22-23;16-10-7-13(19-11-1-4-15(17,18)5-2-11)20-14(8-10)22-6-3-12(9-23)21-22/h3,6-8,11H,1-2,4-5,9H2,(H,20,21);3,6-8,11,23H,1-2,4-5,9H2,(H,19,20)
• InChIKey: QSTXTBWVRKPRGT-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 105.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.55
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine?

The IUPAC name of [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine (CID 160508887) is [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine.

What is the SMILES notation for [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine?

The canonical SMILES for [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine is FCc1ccn(-c2cc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.OCc1ccn(-c2cc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.

What is the InChIKey of [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine?

The InChIKey is QSTXTBWVRKPRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4.C15H17ClF2N4O/c16-10-7-13(20-11-1-4-15(18,19)5-2-11)21-14(8-10)23-6-3-12(9-17)22-23;16-10-7-13(19-11-1-4-15(17,18)5-2-11)20-14(8-10)22-6-3-12(9-23)21-22/h3,6-8,11H,1-2,4-5,9H2,(H,20,21);3,6-8,11,23H,1-2,4-5,9H2,(H,19,20).

What are the key properties of [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine?

[1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine has a molecular weight of 687.55 g/mol, XLogP of 7.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-chloro-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;4-chloro-N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]pyridin-2-amine is sourced from PubChem (CID 160508887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).