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

C26H18F3N5O4S — CID 58316751

IUPACN-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
SMILESCOc1cccc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccccc5F)c4F)c23)c1
InChIInChI=1S/C26H18F3N5O4S/c1-38-15-6-4-5-14(11-15)33-26-21-16(12-30-25(21)31-13-32-26)24(35)22-18(28)9-10-19(23(22)29)34-39(36,37)20-8-3-2-7-17(20)27/h2-13,34H,1H3,(H2,30,31,32,33)
InChIKeyMPSVLLIYJALHDE-UHFFFAOYSA-N
MW553.52 g/mol
LogP5.16
Rot. Bonds8

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

N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 58316751) has the molecular formula C26H18F3N5O4S and a molecular weight of 553.52 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID58316751
Molecular FormulaC26H18F3N5O4S
Molecular Weight553.52 g/mol
Exact Mass553.10
IUPAC NameN-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
SMILESCOc1cccc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccccc5F)c4F)c23)c1
InChIInChI=1S/C26H18F3N5O4S/c1-38-15-6-4-5-14(11-15)33-26-21-16(12-30-25(21)31-13-32-26)24(35)22-18(28)9-10-19(23(22)29)34-39(36,37)20-8-3-2-7-17(20)27/h2-13,34H,1H3,(H2,30,31,32,33)
InChIKeyMPSVLLIYJALHDE-UHFFFAOYSA-N
XLogP5.16
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 55.16
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-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide (CID 58316751) is N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide is COc1cccc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccccc5F)c4F)c23)c1.
What is the InChIKey of N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is MPSVLLIYJALHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O4S/c1-38-15-6-4-5-14(11-15)33-26-21-16(12-30-25(21)31-13-32-26)24(35)22-18(28)9-10-19(23(22)29)34-39(36,37)20-8-3-2-7-17(20)27/h2-13,34H,1H3,(H2,30,31,32,33).
What are the key properties of N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 553.52 g/mol, XLogP of 5.16, 8 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-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 58316751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).