N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C27H21F3N6O2 — CID 25118033

IUPACN-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc5[nH]ccc5c4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H21F3N6O2/c1-15-3-4-21(11-23(15)35-26(38)19-7-17-5-6-31-24(17)32-12-19)34-25(37)18-8-20(27(28,29)30)10-22(9-18)36-13-16(2)33-14-36/h3-14H,1-2H3,(H,31,32)(H,34,37)(H,35,38)
InChIKeyCOLCCJTWENJBGO-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.89
Rot. Bonds5

About N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 25118033) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID25118033
Molecular FormulaC27H21F3N6O2
Molecular Weight518.50 g/mol
Exact Mass518.17
IUPAC NameN-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc5[nH]ccc5c4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H21F3N6O2/c1-15-3-4-21(11-23(15)35-26(38)19-7-17-5-6-31-24(17)32-12-19)34-25(37)18-8-20(27(28,29)30)10-22(9-18)36-13-16(2)33-14-36/h3-14H,1-2H3,(H,31,32)(H,34,37)(H,35,38)
InChIKeyCOLCCJTWENJBGO-UHFFFAOYSA-N
XLogP5.89
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 138982669
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide
CID 118567515
N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25119102
N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121560
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153274
4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11411029
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 24742867
N-hydroxy-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 122698167
4-(3-cyanoanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11308170
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 156806531

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 25118033) is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc5[nH]ccc5c4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is COLCCJTWENJBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c1-15-3-4-21(11-23(15)35-26(38)19-7-17-5-6-31-24(17)32-12-19)34-25(37)18-8-20(27(28,29)30)10-22(9-18)36-13-16(2)33-14-36/h3-14H,1-2H3,(H,31,32)(H,34,37)(H,35,38).
What are the key properties of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 25118033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).