N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide

C22H21F4N5O3S — CID 58316867

IUPACN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)C2CCC(F)(F)C2)c1F)c1c[nH]c2ncnc(NCC3CC3)c12
InChIInChI=1S/C22H21F4N5O3S/c23-14-3-4-15(31-35(33,34)12-5-6-22(25,26)7-12)18(24)17(14)19(32)13-9-28-21-16(13)20(29-10-30-21)27-8-11-1-2-11/h3-4,9-12,31H,1-2,5-8H2,(H2,27,28,29,30)
InChIKeyPYGSBAXWNOFYBE-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.22
Rot. Bonds8

About N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide

N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide (PubChem CID 58316867) has the molecular formula C22H21F4N5O3S and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide
PubChem CID58316867
Molecular FormulaC22H21F4N5O3S
Molecular Weight511.50 g/mol
Exact Mass511.13
IUPAC NameN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)C2CCC(F)(F)C2)c1F)c1c[nH]c2ncnc(NCC3CC3)c12
InChIInChI=1S/C22H21F4N5O3S/c23-14-3-4-15(31-35(33,34)12-5-6-22(25,26)7-12)18(24)17(14)19(32)13-9-28-21-16(13)20(29-10-30-21)27-8-11-1-2-11/h3-4,9-12,31H,1-2,5-8H2,(H2,27,28,29,30)
InChIKeyPYGSBAXWNOFYBE-UHFFFAOYSA-N
XLogP4.22
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 58316761
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide
CID 58316957
N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316935
[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone
CID 123166321
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide
CID 123293870
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 58316813
N-[3-[4-(cyclopropylmethylamino)-5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 58316900
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 58316730
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 126731518
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 58316802
N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 58316894

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide?
The IUPAC name of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide (CID 58316867) is N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide.
What is the SMILES notation for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide?
The canonical SMILES for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)C2CCC(F)(F)C2)c1F)c1c[nH]c2ncnc(NCC3CC3)c12.
What is the InChIKey of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide?
The InChIKey is PYGSBAXWNOFYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O3S/c23-14-3-4-15(31-35(33,34)12-5-6-22(25,26)7-12)18(24)17(14)19(32)13-9-28-21-16(13)20(29-10-30-21)27-8-11-1-2-11/h3-4,9-12,31H,1-2,5-8H2,(H2,27,28,29,30).
What are the key properties of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide?
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide has a molecular weight of 511.50 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide is sourced from PubChem (CID 58316867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).