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

C24H15F3N6O3S — CID 58316865

IUPACN-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncnc(Nc3cccnc3)c12
InChIInChI=1S/C24H15F3N6O3S/c25-15-5-1-2-6-18(15)37(35,36)33-17-8-7-16(26)20(21(17)27)22(34)14-11-29-23-19(14)24(31-12-30-23)32-13-4-3-9-28-10-13/h1-12,33H,(H2,29,30,31,32)
InChIKeyJTISGOUZHJUPEA-UHFFFAOYSA-N
MW524.48 g/mol
LogP4.55
Rot. Bonds7

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

N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 58316865) has the molecular formula C24H15F3N6O3S and a molecular weight of 524.48 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-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID58316865
Molecular FormulaC24H15F3N6O3S
Molecular Weight524.48 g/mol
Exact Mass524.09
IUPAC NameN-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncnc(Nc3cccnc3)c12
InChIInChI=1S/C24H15F3N6O3S/c25-15-5-1-2-6-18(15)37(35,36)33-17-8-7-16(26)20(21(17)27)22(34)14-11-29-23-19(14)24(31-12-30-23)32-13-4-3-9-28-10-13/h1-12,33H,(H2,29,30,31,32)
InChIKeyJTISGOUZHJUPEA-UHFFFAOYSA-N
XLogP4.55
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 54.55
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-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide (CID 58316865) is N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide.
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-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2F)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-fluorobenzenesulfonamide?
The InChIKey is JTISGOUZHJUPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N6O3S/c25-15-5-1-2-6-18(15)37(35,36)33-17-8-7-16(26)20(21(17)27)22(34)14-11-29-23-19(14)24(31-12-30-23)32-13-4-3-9-28-10-13/h1-12,33H,(H2,29,30,31,32).
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-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[4-(pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 524.48 g/mol, XLogP of 4.55, 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-fluorobenzenesulfonamide is sourced from PubChem (CID 58316865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).