methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C34H30FN5O2 — CID 146635251

IUPACmethyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4ncc(C)n4C)cc3F)cc12
InChIInChI=1S/C34H30FN5O2/c1-22-18-36-32(39(22)2)25-14-15-26(29(35)16-25)30-17-27-28(34(41)42-3)19-37-33(31(27)38-30)40(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24/h4-19,38H,20-21H2,1-3H3
InChIKeyOJVCIWGZESFLQT-UHFFFAOYSA-N
MW559.65 g/mol
LogP7.07
Rot. Bonds8

About methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635251) has the molecular formula C34H30FN5O2 and a molecular weight of 559.65 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635251
Molecular FormulaC34H30FN5O2
Molecular Weight559.65 g/mol
Exact Mass559.24
IUPAC Namemethyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4ncc(C)n4C)cc3F)cc12
InChIInChI=1S/C34H30FN5O2/c1-22-18-36-32(39(22)2)25-14-15-26(29(35)16-25)30-17-27-28(34(41)42-3)19-37-33(31(27)38-30)40(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24/h4-19,38H,20-21H2,1-3H3
InChIKeyOJVCIWGZESFLQT-UHFFFAOYSA-N
XLogP7.07
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10529249
1-Dimethylcarbamoyl-3-[4-(2-methyl-benzoimidazol-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10791349
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid benzyl ester
CID 10816905
1-Dimethylcarbamoyl-6-(4-fluoro-phenyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10841126
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
1-(3,3-Dimethyl-2-oxo-butyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 44385903
ethyl 2-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylate
CID 118710525
ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710527
Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10550254
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-5-carboxylic acid methyl ester
CID 10625050
1-Dimethylcarbamoyl-3-[3-fluoro-4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10625598

Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635251) is methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4ncc(C)n4C)cc3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is OJVCIWGZESFLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O2/c1-22-18-36-32(39(22)2)25-14-15-26(29(35)16-25)30-17-27-28(34(41)42-3)19-37-33(31(27)38-30)40(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24/h4-19,38H,20-21H2,1-3H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 559.65 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).