9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole

C31H32F3N5O4S — CID 122659472

About 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole

9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (PubChem CID 122659472) has the molecular formula C31H32F3N5O4S and a molecular weight of 627.69 g/mol. Its IUPAC name is 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
• PubChem CID: 122659472
• Molecular Formula: C31H32F3N5O4S
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.21
• IUPAC Name: 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
• SMILES: Cc1cnn(C)c1-c1cnc2c3c(OCC(C)(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H32F3N5O4S/c1-18-15-37-38(3)28(18)20-14-22-27(36-16-20)25-23(43-17-31(2,33)34)7-8-24(44(4,40)41)30(25)39(22)29(19-9-12-42-13-10-19)26-21(32)6-5-11-35-26/h5-8,11,14-16,19,29H,9-10,12-13,17H2,1-4H3
• InChIKey: PMOWFRDFSAESPX-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 101.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?

The IUPAC name of 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (CID 122659472) is 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole.

What is the SMILES notation for 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?

The canonical SMILES for 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole is Cc1cnn(C)c1-c1cnc2c3c(OCC(C)(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1.

What is the InChIKey of 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?

The InChIKey is PMOWFRDFSAESPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4S/c1-18-15-37-38(3)28(18)20-14-22-27(36-16-20)25-23(43-17-31(2,33)34)7-8-24(44(4,40)41)30(25)39(22)29(19-9-12-42-13-10-19)26-21(32)6-5-11-35-26/h5-8,11,14-16,19,29H,9-10,12-13,17H2,1-4H3.

What are the key properties of 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?

9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 627.69 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,2-difluoropropoxy)-3-(1,4-dimethylpyrazol-5-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 122659472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).