7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

C35H33FN6O2 — CID 146634946

IUPAC7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESCCOc1cc(-c2nccn2C)cc(F)c1-c1cc2c(C(=O)NC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1
InChIInChI=1S/C35H33FN6O2/c1-4-44-30-18-25(33-38-15-16-41(33)3)17-28(36)31(30)29-19-26-27(35(43)37-2)20-39-34(32(26)40-29)42(21-23-11-7-5-8-12-23)22-24-13-9-6-10-14-24/h5-20,40H,4,21-22H2,1-3H3,(H,37,43)
InChIKeyOZMRKFSCEQPBSF-UHFFFAOYSA-N
MW588.69 g/mol
LogP6.73
Rot. Bonds10

About 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (PubChem CID 146634946) has the molecular formula C35H33FN6O2 and a molecular weight of 588.69 g/mol. Its IUPAC name is 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
PubChem CID146634946
Molecular FormulaC35H33FN6O2
Molecular Weight588.69 g/mol
Exact Mass588.26
IUPAC Name7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESCCOc1cc(-c2nccn2C)cc(F)c1-c1cc2c(C(=O)NC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1
InChIInChI=1S/C35H33FN6O2/c1-4-44-30-18-25(33-38-15-16-41(33)3)17-28(36)31(30)29-19-26-27(35(43)37-2)20-39-34(32(26)40-29)42(21-23-11-7-5-8-12-23)22-24-13-9-6-10-14-24/h5-20,40H,4,21-22H2,1-3H3,(H,37,43)
InChIKeyOZMRKFSCEQPBSF-UHFFFAOYSA-N
XLogP6.73
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The IUPAC name of 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (CID 146634946) is 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.
What is the SMILES notation for 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The canonical SMILES for 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is CCOc1cc(-c2nccn2C)cc(F)c1-c1cc2c(C(=O)NC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]1.
What is the InChIKey of 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The InChIKey is OZMRKFSCEQPBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O2/c1-4-44-30-18-25(33-38-15-16-41(33)3)17-28(36)31(30)29-19-26-27(35(43)37-2)20-39-34(32(26)40-29)42(21-23-11-7-5-8-12-23)22-24-13-9-6-10-14-24/h5-20,40H,4,21-22H2,1-3H3,(H,37,43).
What are the key properties of 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide has a molecular weight of 588.69 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dibenzylamino)-2-[2-ethoxy-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 146634946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).