methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C33H27F2N5O2 — CID 146635241

IUPACmethyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3c(F)cc(-c4nccn4C)cc3F)cc12
InChIInChI=1S/C33H27F2N5O2/c1-39-14-13-36-31(39)23-15-26(34)29(27(35)16-23)28-17-24-25(33(41)42-2)18-37-32(30(24)38-28)40(19-21-9-5-3-6-10-21)20-22-11-7-4-8-12-22/h3-18,38H,19-20H2,1-2H3
InChIKeyHXFLEJCTXAONRL-UHFFFAOYSA-N
MW563.61 g/mol
LogP6.90
Rot. Bonds8

About methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635241) has the molecular formula C33H27F2N5O2 and a molecular weight of 563.61 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635241
Molecular FormulaC33H27F2N5O2
Molecular Weight563.61 g/mol
Exact Mass563.21
IUPAC Namemethyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3c(F)cc(-c4nccn4C)cc3F)cc12
InChIInChI=1S/C33H27F2N5O2/c1-39-14-13-36-31(39)23-15-26(34)29(27(35)16-23)28-17-24-25(33(41)42-2)18-37-32(30(24)38-28)40(19-21-9-5-3-6-10-21)20-22-11-7-4-8-12-22/h3-18,38H,19-20H2,1-2H3
InChIKeyHXFLEJCTXAONRL-UHFFFAOYSA-N
XLogP6.90
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 56.90
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
5-[[[2-methyl-5-[[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid,methylester
CID 68796885
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
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
1-Methylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10672408
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4,7-dicarboxylic acid dimethyl ester
CID 10672429

Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635241) is methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3c(F)cc(-c4nccn4C)cc3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is HXFLEJCTXAONRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O2/c1-39-14-13-36-31(39)23-15-26(34)29(27(35)16-23)28-17-24-25(33(41)42-2)18-37-32(30(24)38-28)40(19-21-9-5-3-6-10-21)20-22-11-7-4-8-12-22/h3-18,38H,19-20H2,1-2H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 563.61 g/mol, XLogP of 6.90, 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-[2,6-difluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).