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

C32H28FN5O2 — CID 146635263

IUPACmethyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc4nc(C)n(C)c4c3F)cc12
InChIInChI=1S/C32H28FN5O2/c1-20-35-26-15-14-23(28(33)30(26)37(20)2)27-16-24-25(32(39)40-3)17-34-31(29(24)36-27)38(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17,36H,18-19H2,1-3H3
InChIKeyQYMMHNBOAYESKQ-UHFFFAOYSA-N
MW533.61 g/mol
LogP6.56
Rot. Bonds7

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

methyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635263) has the molecular formula C32H28FN5O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635263
Molecular FormulaC32H28FN5O2
Molecular Weight533.61 g/mol
Exact Mass533.22
IUPAC Namemethyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc4nc(C)n(C)c4c3F)cc12
InChIInChI=1S/C32H28FN5O2/c1-20-35-26-15-14-23(28(33)30(26)37(20)2)27-16-24-25(32(39)40-3)17-34-31(29(24)36-27)38(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17,36H,18-19H2,1-3H3
InChIKeyQYMMHNBOAYESKQ-UHFFFAOYSA-N
XLogP6.56
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635263) is methyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc4nc(C)n(C)c4c3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is QYMMHNBOAYESKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O2/c1-20-35-26-15-14-23(28(33)30(26)37(20)2)27-16-24-25(32(39)40-3)17-34-31(29(24)36-27)38(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17,36H,18-19H2,1-3H3.
What are the key properties of methyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 533.61 g/mol, XLogP of 6.56, 7 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-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).