4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C33H28F3N9O4S — CID 11479551

IUPAC4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)n4ccc5c(Nc6cccc(NS(C)(=O)=O)c6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H28F3N9O4S/c1-19-7-8-24(41-31(46)21-11-22(33(34,35)36)13-26(12-21)44-16-20(2)39-18-44)15-28(19)42-32(47)45-10-9-27-29(37-17-38-30(27)45)40-23-5-4-6-25(14-23)43-50(3,48)49/h4-18,43H,1-3H3,(H,41,46)(H,42,47)(H,37,38,40)
InChIKeyQUOFKSRNXCTMNA-UHFFFAOYSA-N
MW703.71 g/mol
LogP6.70
Rot. Bonds8

About 4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11479551) has the molecular formula C33H28F3N9O4S and a molecular weight of 703.71 g/mol. Its IUPAC name is 4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID11479551
Molecular FormulaC33H28F3N9O4S
Molecular Weight703.71 g/mol
Exact Mass703.19
IUPAC Name4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)n4ccc5c(Nc6cccc(NS(C)(=O)=O)c6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H28F3N9O4S/c1-19-7-8-24(41-31(46)21-11-22(33(34,35)36)13-26(12-21)44-16-20(2)39-18-44)15-28(19)42-32(47)45-10-9-27-29(37-17-38-30(27)45)40-23-5-4-6-25(14-23)43-50(3,48)49/h4-18,43H,1-3H3,(H,41,46)(H,42,47)(H,37,38,40)
InChIKeyQUOFKSRNXCTMNA-UHFFFAOYSA-N
XLogP6.70
TPSA164.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.71
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 11479551) is 4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)n4ccc5c(Nc6cccc(NS(C)(=O)=O)c6)ncnc54)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is QUOFKSRNXCTMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N9O4S/c1-19-7-8-24(41-31(46)21-11-22(33(34,35)36)13-26(12-21)44-16-20(2)39-18-44)15-28(19)42-32(47)45-10-9-27-29(37-17-38-30(27)45)40-23-5-4-6-25(14-23)43-50(3,48)49/h4-18,43H,1-3H3,(H,41,46)(H,42,47)(H,37,38,40).
What are the key properties of 4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 703.71 g/mol, XLogP of 6.70, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methanesulfonamido)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11479551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).