methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate

C23H15ClF3N3O3 — CID 46224192

IUPACmethyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2-c2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C23H15ClF3N3O3/c1-33-22(32)19-7-8-20-18(29-19)9-10-30(20)15-4-2-3-14(12-15)28-21(31)13-5-6-17(24)16(11-13)23(25,26)27/h2-12H,1H3,(H,28,31)
InChIKeyBOLBKHNBKDHMMF-UHFFFAOYSA-N
MW473.84 g/mol
LogP5.74
Rot. Bonds4

About methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate

methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate (PubChem CID 46224192) has the molecular formula C23H15ClF3N3O3 and a molecular weight of 473.84 g/mol. Its IUPAC name is methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate
PubChem CID46224192
Molecular FormulaC23H15ClF3N3O3
Molecular Weight473.84 g/mol
Exact Mass473.08
IUPAC Namemethyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2-c2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C23H15ClF3N3O3/c1-33-22(32)19-7-8-20-18(29-19)9-10-30(20)15-4-2-3-14(12-15)28-21(31)13-5-6-17(24)16(11-13)23(25,26)27/h2-12H,1H3,(H,28,31)
InChIKeyBOLBKHNBKDHMMF-UHFFFAOYSA-N
XLogP5.74
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.84
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate with MolForge

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Related Compounds

methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate
CID 46224238
4-chloro-N-(3-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 154268338
methyl 6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]pyridine-2-carboxylate
CID 60541422
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 44871489
4-chloro-N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 143174015
N-[4-chloro-3-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 142343699
4-[5-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]indol-1-yl]-N-methylpyridine-2-carboxamide
CID 162654880
N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 83284360
N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 45483746
4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155398841
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide
CID 87318781
methyl 2-chloro-5-[(3-pyrrol-1-ylbenzoyl)amino]benzoate
CID 34160976

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate (CID 46224192) is methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate is COC(=O)c1ccc2c(ccn2-c2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)n1.
What is the InChIKey of methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate?
The InChIKey is BOLBKHNBKDHMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O3/c1-33-22(32)19-7-8-20-18(29-19)9-10-30(20)15-4-2-3-14(12-15)28-21(31)13-5-6-17(24)16(11-13)23(25,26)27/h2-12H,1H3,(H,28,31).
What are the key properties of methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate?
methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate has a molecular weight of 473.84 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate is sourced from PubChem (CID 46224192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).