(3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide

C24H20F3N5O3S — CID 167398924

IUPAC(3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
SMILESCc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)C5CC[C@@H](F)C5)c4F)c3c2)cn1
InChIInChI=1S/C24H20F3N5O3S/c1-12-28-9-14(10-29-12)13-6-17-18(11-31-24(17)30-8-13)23(33)21-19(26)4-5-20(22(21)27)32-36(34,35)16-3-2-15(25)7-16/h4-6,8-11,15-16,32H,2-3,7H2,1H3,(H,30,31)/t15-,16?/m1/s1
InChIKeyXQWHWHUJFUIZFM-AAFJCEBUSA-N
MW515.52 g/mol
LogP4.47
Rot. Bonds6

About (3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide (PubChem CID 167398924) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
PubChem CID167398924
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC Name(3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
SMILESCc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)C5CC[C@@H](F)C5)c4F)c3c2)cn1
InChIInChI=1S/C24H20F3N5O3S/c1-12-28-9-14(10-29-12)13-6-17-18(11-31-24(17)30-8-13)23(33)21-19(26)4-5-20(22(21)27)32-36(34,35)16-3-2-15(25)7-16/h4-6,8-11,15-16,32H,2-3,7H2,1H3,(H,30,31)/t15-,16?/m1/s1
InChIKeyXQWHWHUJFUIZFM-AAFJCEBUSA-N
XLogP4.47
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide with MolForge

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Related Compounds

(3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
CID 153486037
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide
CID 66646788
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclobutanesulfonamide
CID 135248904
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]cyclopropanesulfonamide
CID 90117085
(3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162742127
N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide
CID 88580347
N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide
CID 166900329
5-(2-cyclopropylpyrimidin-5-yl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90116945
N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
CID 58368824
(3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 146502209
3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 123646981
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide?
The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide (CID 167398924) is (3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide.
What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide?
The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide is Cc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)C5CC[C@@H](F)C5)c4F)c3c2)cn1.
What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide?
The InChIKey is XQWHWHUJFUIZFM-AAFJCEBUSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-12-28-9-14(10-29-12)13-6-17-18(11-31-24(17)30-8-13)23(33)21-19(26)4-5-20(22(21)27)32-36(34,35)16-3-2-15(25)7-16/h4-6,8-11,15-16,32H,2-3,7H2,1H3,(H,30,31)/t15-,16?/m1/s1.
What are the key properties of (3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide?
(3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide has a molecular weight of 515.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide is sourced from PubChem (CID 167398924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).