7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide

C29H22F3N5O4S — CID 71050756

IUPAC7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ncnc32)cc1
InChIInChI=1S/C29H22F3N5O4S/c1-17-6-10-22(11-7-17)42(40,41)37-13-12-23-25(33-16-34-26(23)37)28(39)36-24-15-21(9-8-18(24)2)35-27(38)19-4-3-5-20(14-19)29(30,31)32/h3-16H,1-2H3,(H,35,38)(H,36,39)
InChIKeyZAAXRZWNXNQYAC-UHFFFAOYSA-N
MW593.59 g/mol
LogP5.81
Rot. Bonds6

About 7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide

7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 71050756) has the molecular formula C29H22F3N5O4S and a molecular weight of 593.59 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID71050756
Molecular FormulaC29H22F3N5O4S
Molecular Weight593.59 g/mol
Exact Mass593.13
IUPAC Name7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ncnc32)cc1
InChIInChI=1S/C29H22F3N5O4S/c1-17-6-10-22(11-7-17)42(40,41)37-13-12-23-25(33-16-34-26(23)37)28(39)36-24-15-21(9-8-18(24)2)35-27(38)19-4-3-5-20(14-19)29(30,31)32/h3-16H,1-2H3,(H,35,38)(H,36,39)
InChIKeyZAAXRZWNXNQYAC-UHFFFAOYSA-N
XLogP5.81
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.59
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 71050756) is 7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide is Cc1ccc(S(=O)(=O)n2ccc3c(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ncnc32)cc1.
What is the InChIKey of 7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is ZAAXRZWNXNQYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O4S/c1-17-6-10-22(11-7-17)42(40,41)37-13-12-23-25(33-16-34-26(23)37)28(39)36-24-15-21(9-8-18(24)2)35-27(38)19-4-3-5-20(14-19)29(30,31)32/h3-16H,1-2H3,(H,35,38)(H,36,39).
What are the key properties of 7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide?
7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 593.59 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)sulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 71050756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).