N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

C23H18F3N5O3S — CID 58316813

IUPACN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(NCC3CC3)c12
InChIInChI=1S/C23H18F3N5O3S/c24-13-6-7-16(25)18(8-13)35(33,34)31-17-3-1-2-14(20(17)26)21(32)15-10-28-23-19(15)22(29-11-30-23)27-9-12-4-5-12/h1-3,6-8,10-12,31H,4-5,9H2,(H2,27,28,29,30)
InChIKeyNKRJLMYGCVBOPG-UHFFFAOYSA-N
MW501.49 g/mol
LogP4.23
Rot. Bonds8

About N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 58316813) has the molecular formula C23H18F3N5O3S and a molecular weight of 501.49 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID58316813
Molecular FormulaC23H18F3N5O3S
Molecular Weight501.49 g/mol
Exact Mass501.11
IUPAC NameN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(NCC3CC3)c12
InChIInChI=1S/C23H18F3N5O3S/c24-13-6-7-16(25)18(8-13)35(33,34)31-17-3-1-2-14(20(17)26)21(32)15-10-28-23-19(15)22(29-11-30-23)27-9-12-4-5-12/h1-3,6-8,10-12,31H,4-5,9H2,(H2,27,28,29,30)
InChIKeyNKRJLMYGCVBOPG-UHFFFAOYSA-N
XLogP4.23
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 54.23
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-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide
CID 58316957
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-[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)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 58316894
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide
CID 58316867
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide
CID 123293870
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-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 58316802
N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
CID 58316741
N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 123368121

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (CID 58316813) is N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is O=C(c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(NCC3CC3)c12.
What is the InChIKey of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is NKRJLMYGCVBOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3S/c24-13-6-7-16(25)18(8-13)35(33,34)31-17-3-1-2-14(20(17)26)21(32)15-10-28-23-19(15)22(29-11-30-23)27-9-12-4-5-12/h1-3,6-8,10-12,31H,4-5,9H2,(H2,27,28,29,30).
What are the key properties of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 501.49 g/mol, XLogP of 4.23, 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-fluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 58316813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).