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

C24H22F3N3O2S — CID 118196744

IUPAC5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole
SMILESCS(=O)(=O)c1ccc2c3ncccc3n(C(c3cnccc3F)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H22F3N3O2S/c1-33(31,32)16-4-5-17-21(13-16)30(20-3-2-11-29-22(17)20)23(18-14-28-12-8-19(18)25)15-6-9-24(26,27)10-7-15/h2-5,8,11-15,23H,6-7,9-10H2,1H3
InChIKeyAZXWOQDFTWWJHB-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.54
Rot. Bonds4

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

5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole (PubChem CID 118196744) has the molecular formula C24H22F3N3O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole
PubChem CID118196744
Molecular FormulaC24H22F3N3O2S
Molecular Weight473.52 g/mol
Exact Mass473.14
IUPAC Name5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole
SMILESCS(=O)(=O)c1ccc2c3ncccc3n(C(c3cnccc3F)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H22F3N3O2S/c1-33(31,32)16-4-5-17-21(13-16)30(20-3-2-11-29-22(17)20)23(18-14-28-12-8-19(18)25)15-6-9-24(26,27)10-7-15/h2-5,8,11-15,23H,6-7,9-10H2,1H3
InChIKeyAZXWOQDFTWWJHB-UHFFFAOYSA-N
XLogP5.54
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole (CID 118196744) is 5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole is CS(=O)(=O)c1ccc2c3ncccc3n(C(c3cnccc3F)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is AZXWOQDFTWWJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2S/c1-33(31,32)16-4-5-17-21(13-16)30(20-3-2-11-29-22(17)20)23(18-14-28-12-8-19(18)25)15-6-9-24(26,27)10-7-15/h2-5,8,11-15,23H,6-7,9-10H2,1H3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 473.52 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-(4-fluoro-3-pyridinyl)methyl]-7-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 118196744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).