ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate

C24H19ClF2N2O2 — CID 71209171

IUPACethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)cc2)c1-c1ccc(Cl)cc1F
InChIInChI=1S/C24H19ClF2N2O2/c1-3-31-24(30)21-14(2)28-23-19(22(21)18-9-6-16(25)12-20(18)27)10-11-29(23)13-15-4-7-17(26)8-5-15/h4-12H,3,13H2,1-2H3
InChIKeyMQFBYZKYQPQAJY-UHFFFAOYSA-N
MW440.88 g/mol
LogP6.17
Rot. Bonds5

About ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 71209171) has the molecular formula C24H19ClF2N2O2 and a molecular weight of 440.88 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID71209171
Molecular FormulaC24H19ClF2N2O2
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Nameethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)cc2)c1-c1ccc(Cl)cc1F
InChIInChI=1S/C24H19ClF2N2O2/c1-3-31-24(30)21-14(2)28-23-19(22(21)18-9-6-16(25)12-20(18)27)10-11-29(23)13-15-4-7-17(26)8-5-15/h4-12H,3,13H2,1-2H3
InChIKeyMQFBYZKYQPQAJY-UHFFFAOYSA-N
XLogP6.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.88
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

Ethyl 2-[8-(4-chlorophenyl)imidazo[1,5-a]pyrimidin-4-yl]-2-methyl-3-phenylpropanoate
CID 66964802
4-[3-(2,6-Dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
CID 118142030
2-Amino-9-ethyl-3-pyrido[2,3-b]indolecarboxylic acid ethyl ester
CID 878737
7-(4-Chlorophenyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid
CID 1473716
Ethyl 2-(6-chloroimidazo[1,2-a]pyridin-2-yl)benzenecarboxylate
CID 16195235
Methyl 2-(4-chlorophenyl)-3-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51359798
Methyl 2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 53299407
4-[3-(2-Chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
CID 155569310
Ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate
CID 15154312
2-[1-[1-(4-Chlorophenyl)ethyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11638467
Methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-chloro-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 56645236
6-Chloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridine-3-carboxylic acid ethyl ester
CID 10664491

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 71209171) is ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)cc2)c1-c1ccc(Cl)cc1F.
What is the InChIKey of ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is MQFBYZKYQPQAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2O2/c1-3-31-24(30)21-14(2)28-23-19(22(21)18-9-6-16(25)12-20(18)27)10-11-29(23)13-15-4-7-17(26)8-5-15/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 440.88 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 71209171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).