7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine

C28H30ClF2N5O2S — CID 165040264

About 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine

7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine (PubChem CID 165040264) has the molecular formula C28H30ClF2N5O2S and a molecular weight of 574.10 g/mol. Its IUPAC name is 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine
• PubChem CID: 165040264
• Molecular Formula: C28H30ClF2N5O2S
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.18
• IUPAC Name: 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine
• SMILES: CC(C)n1nc(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)cc2F)c2c(N)ncc(C3CCC(N)CC3)c21
• InChI: InChI=1S/C28H30ClF2N5O2S/c1-15(2)36-27-20(16-7-9-18(32)10-8-16)13-34-28(33)25(27)26(35-36)19-12-22(30)17(11-23(19)31)14-39(37,38)24-6-4-3-5-21(24)29/h3-6,11-13,15-16,18H,7-10,14,32H2,1-2H3,(H2,33,34)
• InChIKey: NZVQQOUOGSPORH-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 116.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine?

The IUPAC name of 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine (CID 165040264) is 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine.

What is the SMILES notation for 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine?

The canonical SMILES for 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine is CC(C)n1nc(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)cc2F)c2c(N)ncc(C3CCC(N)CC3)c21.

What is the InChIKey of 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine?

The InChIKey is NZVQQOUOGSPORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O2S/c1-15(2)36-27-20(16-7-9-18(32)10-8-16)13-34-28(33)25(27)26(35-36)19-12-22(30)17(11-23(19)31)14-39(37,38)24-6-4-3-5-21(24)29/h3-6,11-13,15-16,18H,7-10,14,32H2,1-2H3,(H2,33,34).

What are the key properties of 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine?

7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine has a molecular weight of 574.10 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 165040264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).