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

C26H17F4N5O4S — CID 58316823

IUPACN-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCOc1cccc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c23)c1
InChIInChI=1S/C26H17F4N5O4S/c1-39-15-4-2-3-14(10-15)34-26-21-16(11-31-25(21)32-12-33-26)24(36)22-18(29)7-8-19(23(22)30)35-40(37,38)20-9-13(27)5-6-17(20)28/h2-12,35H,1H3,(H2,31,32,33,34)
InChIKeyIMHSUZLLEUJTEX-UHFFFAOYSA-N
MW571.51 g/mol
LogP5.30
Rot. Bonds8

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

N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 58316823) has the molecular formula C26H17F4N5O4S and a molecular weight of 571.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID58316823
Molecular FormulaC26H17F4N5O4S
Molecular Weight571.51 g/mol
Exact Mass571.09
IUPAC NameN-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCOc1cccc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c23)c1
InChIInChI=1S/C26H17F4N5O4S/c1-39-15-4-2-3-14(10-15)34-26-21-16(11-31-25(21)32-12-33-26)24(36)22-18(29)7-8-19(23(22)30)35-40(37,38)20-9-13(27)5-6-17(20)28/h2-12,35H,1H3,(H2,31,32,33,34)
InChIKeyIMHSUZLLEUJTEX-UHFFFAOYSA-N
XLogP5.30
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 55.30
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]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (CID 58316823) is N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide is COc1cccc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)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]-2,5-difluorobenzenesulfonamide?
The InChIKey is IMHSUZLLEUJTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5O4S/c1-39-15-4-2-3-14(10-15)34-26-21-16(11-31-25(21)32-12-33-26)24(36)22-18(29)7-8-19(23(22)30)35-40(37,38)20-9-13(27)5-6-17(20)28/h2-12,35H,1H3,(H2,31,32,33,34).
What are the key properties of N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
N-[2,4-difluoro-3-[4-(3-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 571.51 g/mol, XLogP of 5.30, 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]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 58316823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).