5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole

C29H28F3N5O2S — CID 122659470

About 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole (PubChem CID 122659470) has the molecular formula C29H28F3N5O2S and a molecular weight of 567.64 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole
• PubChem CID: 122659470
• Molecular Formula: C29H28F3N5O2S
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.19
• IUPAC Name: 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole
• SMILES: Cc1cnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C29H28F3N5O2S/c1-17-15-35-36(2)27(17)19-13-24-25(34-16-19)21-7-6-20(40(3,38)39)14-23(21)37(24)28(26-22(30)5-4-12-33-26)18-8-10-29(31,32)11-9-18/h4-7,12-16,18,28H,8-11H2,1-3H3
• InChIKey: PTWMZHIUIWXVOX-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 82.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole?

The IUPAC name of 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole (CID 122659470) is 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole.

What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole?

The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole is Cc1cnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ncccc3F)C3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole?

The InChIKey is PTWMZHIUIWXVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2S/c1-17-15-35-36(2)27(17)19-13-24-25(34-16-19)21-7-6-20(40(3,38)39)14-23(21)37(24)28(26-22(30)5-4-12-33-26)18-8-10-29(31,32)11-9-18/h4-7,12-16,18,28H,8-11H2,1-3H3.

What are the key properties of 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole?

5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 567.64 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 122659470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).