6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C21H19ClF3N5O2S — CID 75291481

IUPAC6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cnc(Cl)cc3n2C2CCCC2)nc1)C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O2S/c1-12(21(23,24)25)29-33(31,32)14-6-7-17(27-10-14)20-15(9-26)16-11-28-19(22)8-18(16)30(20)13-4-2-3-5-13/h6-8,10-13,29H,2-5H2,1H3
InChIKeyHQWDFXZQSOTLCO-UHFFFAOYSA-N
MW497.93 g/mol
LogP4.97
Rot. Bonds5

About 6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 75291481) has the molecular formula C21H19ClF3N5O2S and a molecular weight of 497.93 g/mol. Its IUPAC name is 6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
PubChem CID75291481
Molecular FormulaC21H19ClF3N5O2S
Molecular Weight497.93 g/mol
Exact Mass497.09
IUPAC Name6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cnc(Cl)cc3n2C2CCCC2)nc1)C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O2S/c1-12(21(23,24)25)29-33(31,32)14-6-7-17(27-10-14)20-15(9-26)16-11-28-19(22)8-18(16)30(20)13-4-2-3-5-13/h6-8,10-13,29H,2-5H2,1H3
InChIKeyHQWDFXZQSOTLCO-UHFFFAOYSA-N
XLogP4.97
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US9974785, Example 6
CID 118654354
US9974785, Example 3
CID 118654432
1-(3-Chlorophenyl)sulfonyl-4-piperazin-1-ylindole-5-carbonitrile
CID 17978376
6-(3-cyano-1-cyclobutyl-5-fluoro-indol-2-yl)-N-isopropyl-pyridine-3-sulfonamide
CID 46938201
6-(5-chloro-3-cyano-1-cyclobutyl-indol-2-yl)-N-isopropyl-pyridine-3-sulfonamide
CID 46940601
6-(5-chloro-3-cyano-1-cyclobutyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780040
6-[5-chloro-3-cyano-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780246
6-(5-chloro-3-cyano-1-cyclobutyl-pyrrolo[2,3-c]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780448
6-(5-chloro-3-cyano-1-cyclopentyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49782677
6-(3-cyano-1-cyclobutyl-6-methyl-pyrrolo[3,2-c]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49782679
6-(6-chloro-3-cyano-1-cyclobutyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49784853
N-[[5-(6-chloro-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]methyl]ethanesulfonamide
CID 59578413

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 75291481) is 6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cnc(Cl)cc3n2C2CCCC2)nc1)C(F)(F)F.
What is the InChIKey of 6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The InChIKey is HQWDFXZQSOTLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2S/c1-12(21(23,24)25)29-33(31,32)14-6-7-17(27-10-14)20-15(9-26)16-11-28-19(22)8-18(16)30(20)13-4-2-3-5-13/h6-8,10-13,29H,2-5H2,1H3.
What are the key properties of 6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 497.93 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 75291481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).