4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C23H16ClF3N4O2 — CID 155137949

IUPAC4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1Cl
InChIInChI=1S/C23H16ClF3N4O2/c1-12-5-6-13(21(32)30-15-4-2-3-14(10-15)23(25,26)27)9-18(12)31-22(33)17-11-29-20-16(19(17)24)7-8-28-20/h2-11H,1H3,(H,28,29)(H,30,32)(H,31,33)
InChIKeyQVQJWQRTIOEPBZ-UHFFFAOYSA-N
MW472.85 g/mol
LogP6.05
Rot. Bonds4

About 4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 155137949) has the molecular formula C23H16ClF3N4O2 and a molecular weight of 472.85 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID155137949
Molecular FormulaC23H16ClF3N4O2
Molecular Weight472.85 g/mol
Exact Mass472.09
IUPAC Name4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1Cl
InChIInChI=1S/C23H16ClF3N4O2/c1-12-5-6-13(21(32)30-15-4-2-3-14(10-15)23(25,26)27)9-18(12)31-22(33)17-11-29-20-16(19(17)24)7-8-28-20/h2-11H,1H3,(H,28,29)(H,30,32)(H,31,33)
InChIKeyQVQJWQRTIOEPBZ-UHFFFAOYSA-N
XLogP6.05
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25119102
4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 69190773
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-morpholin-4-ylpropylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121914
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 130182536
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 24783650
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 167803256
1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 148760509
4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609
4-methyl-N-(3-methyl-4-propan-2-ylphenyl)-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 157169707
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 155137949) is 4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1Cl.
What is the InChIKey of 4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is QVQJWQRTIOEPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O2/c1-12-5-6-13(21(32)30-15-4-2-3-14(10-15)23(25,26)27)9-18(12)31-22(33)17-11-29-20-16(19(17)24)7-8-28-20/h2-11H,1H3,(H,28,29)(H,30,32)(H,31,33).
What are the key properties of 4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 472.85 g/mol, XLogP of 6.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155137949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).