N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide

C24H14F4N6O3S — CID 58316911

IUPACN-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(Nc3cccnc3)c12
InChIInChI=1S/C24H14F4N6O3S/c25-12-3-4-15(26)18(8-12)38(36,37)34-17-6-5-16(27)20(21(17)28)22(35)14-10-30-23-19(14)24(32-11-31-23)33-13-2-1-7-29-9-13/h1-11,34H,(H2,30,31,32,33)
InChIKeyLVUFHZLCMSVBCV-UHFFFAOYSA-N
MW542.47 g/mol
LogP4.68
Rot. Bonds7

About N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide

N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 58316911) has the molecular formula C24H14F4N6O3S and a molecular weight of 542.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID58316911
Molecular FormulaC24H14F4N6O3S
Molecular Weight542.47 g/mol
Exact Mass542.08
IUPAC NameN-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(Nc3cccnc3)c12
InChIInChI=1S/C24H14F4N6O3S/c25-12-3-4-15(26)18(8-12)38(36,37)34-17-6-5-16(27)20(21(17)28)22(35)14-10-30-23-19(14)24(32-11-31-23)33-13-2-1-7-29-9-13/h1-11,34H,(H2,30,31,32,33)
InChIKeyLVUFHZLCMSVBCV-UHFFFAOYSA-N
XLogP4.68
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (CID 58316911) is N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(Nc3cccnc3)c12.
What is the InChIKey of N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is LVUFHZLCMSVBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4N6O3S/c25-12-3-4-15(26)18(8-12)38(36,37)34-17-6-5-16(27)20(21(17)28)22(35)14-10-30-23-19(14)24(32-11-31-23)33-13-2-1-7-29-9-13/h1-11,34H,(H2,30,31,32,33).
What are the key properties of N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 542.47 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 58316911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).