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

C31H25FN6O2 — CID 146634513

IUPACmethyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-n4nccn4)c3F)cc12
InChIInChI=1S/C31H25FN6O2/c1-40-31(39)25-18-33-30(37(19-21-9-4-2-5-10-21)20-22-11-6-3-7-12-22)29-24(25)17-26(36-29)23-13-8-14-27(28(23)32)38-34-15-16-35-38/h2-18,36H,19-20H2,1H3
InChIKeyMOFCJQVZMLYPHQ-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.94
Rot. Bonds8

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

methyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634513) has the molecular formula C31H25FN6O2 and a molecular weight of 532.58 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634513
Molecular FormulaC31H25FN6O2
Molecular Weight532.58 g/mol
Exact Mass532.20
IUPAC Namemethyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-n4nccn4)c3F)cc12
InChIInChI=1S/C31H25FN6O2/c1-40-31(39)25-18-33-30(37(19-21-9-4-2-5-10-21)20-22-11-6-3-7-12-22)29-24(25)17-26(36-29)23-13-8-14-27(28(23)32)38-34-15-16-35-38/h2-18,36H,19-20H2,1H3
InChIKeyMOFCJQVZMLYPHQ-UHFFFAOYSA-N
XLogP5.94
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634513) is methyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-n4nccn4)c3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is MOFCJQVZMLYPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN6O2/c1-40-31(39)25-18-33-30(37(19-21-9-4-2-5-10-21)20-22-11-6-3-7-12-22)29-24(25)17-26(36-29)23-13-8-14-27(28(23)32)38-34-15-16-35-38/h2-18,36H,19-20H2,1H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 532.58 g/mol, XLogP of 5.94, 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-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).