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

C33H29FN6O2 — CID 146634392

IUPACmethyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4nc(C)n(C)n4)c3F)cc12
InChIInChI=1S/C33H29FN6O2/c1-21-36-31(38-39(21)2)25-16-10-15-24(29(25)34)28-17-26-27(33(41)42-3)18-35-32(30(26)37-28)40(19-22-11-6-4-7-12-22)20-23-13-8-5-9-14-23/h4-18,37H,19-20H2,1-3H3
InChIKeyQWPLUKWXTSWRGO-UHFFFAOYSA-N
MW560.63 g/mol
LogP6.47
Rot. Bonds8

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

methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634392) has the molecular formula C33H29FN6O2 and a molecular weight of 560.63 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634392
Molecular FormulaC33H29FN6O2
Molecular Weight560.63 g/mol
Exact Mass560.23
IUPAC Namemethyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4nc(C)n(C)n4)c3F)cc12
InChIInChI=1S/C33H29FN6O2/c1-21-36-31(38-39(21)2)25-16-10-15-24(29(25)34)28-17-26-27(33(41)42-3)18-35-32(30(26)37-28)40(19-22-11-6-4-7-12-22)20-23-13-8-5-9-14-23/h4-18,37H,19-20H2,1-3H3
InChIKeyQWPLUKWXTSWRGO-UHFFFAOYSA-N
XLogP6.47
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634392) is methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4nc(C)n(C)n4)c3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is QWPLUKWXTSWRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O2/c1-21-36-31(38-39(21)2)25-16-10-15-24(29(25)34)28-17-26-27(33(41)42-3)18-35-32(30(26)37-28)40(19-22-11-6-4-7-12-22)20-23-13-8-5-9-14-23/h4-18,37H,19-20H2,1-3H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).