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

C24H20F3N5O3S — CID 58316957

IUPACN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(F)ccc2F)c(F)c1C(=O)c1c[nH]c2ncnc(NCC3CC3)c12
InChIInChI=1S/C24H20F3N5O3S/c1-12-2-7-17(32-36(34,35)18-8-14(25)5-6-16(18)26)21(27)19(12)22(33)15-10-29-24-20(15)23(30-11-31-24)28-9-13-3-4-13/h2,5-8,10-11,13,32H,3-4,9H2,1H3,(H2,28,29,30,31)
InChIKeyMGHZUROEXPBYFN-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.54
Rot. Bonds8

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

N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 58316957) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide
PubChem CID58316957
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC NameN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(F)ccc2F)c(F)c1C(=O)c1c[nH]c2ncnc(NCC3CC3)c12
InChIInChI=1S/C24H20F3N5O3S/c1-12-2-7-17(32-36(34,35)18-8-14(25)5-6-16(18)26)21(27)19(12)22(33)15-10-29-24-20(15)23(30-11-31-24)28-9-13-3-4-13/h2,5-8,10-11,13,32H,3-4,9H2,1H3,(H2,28,29,30,31)
InChIKeyMGHZUROEXPBYFN-UHFFFAOYSA-N
XLogP4.54
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide (CID 58316957) is N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc(F)ccc2F)c(F)c1C(=O)c1c[nH]c2ncnc(NCC3CC3)c12.
What is the InChIKey of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is MGHZUROEXPBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-12-2-7-17(32-36(34,35)18-8-14(25)5-6-16(18)26)21(27)19(12)22(33)15-10-29-24-20(15)23(30-11-31-24)28-9-13-3-4-13/h2,5-8,10-11,13,32H,3-4,9H2,1H3,(H2,28,29,30,31).
What are the key properties of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 515.52 g/mol, XLogP of 4.54, 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-fluoro-4-methylphenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 58316957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).