6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C22H22F3N5O3S — CID 66735534

IUPAC6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCOc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCCC1
InChIInChI=1S/C22H22F3N5O3S/c1-13(22(23,24)25)29-34(31,32)16-7-8-19(27-12-16)20-18(10-26)17-9-15(33-2)11-28-21(17)30(20)14-5-3-4-6-14/h7-9,11-14,29H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyLUUNJSLUFRLAFA-ZDUSSCGKSA-N
MW493.51 g/mol
LogP4.32
Rot. Bonds6

About 6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66735534) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66735534
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCOc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCCC1
InChIInChI=1S/C22H22F3N5O3S/c1-13(22(23,24)25)29-34(31,32)16-7-8-19(27-12-16)20-18(10-26)17-9-15(33-2)11-28-21(17)30(20)14-5-3-4-6-14/h7-9,11-14,29H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyLUUNJSLUFRLAFA-ZDUSSCGKSA-N
XLogP4.32
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66735534) is 6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is COc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCCC1.
What is the InChIKey of 6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is LUUNJSLUFRLAFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-13(22(23,24)25)29-34(31,32)16-7-8-19(27-12-16)20-18(10-26)17-9-15(33-2)11-28-21(17)30(20)14-5-3-4-6-14/h7-9,11-14,29H,3-6H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 493.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66735534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).