ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate

C28H31FN6O3 — CID 71232467

IUPACethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(OCCN4CCN(C)CC4)cc3)cc2[nH]1
InChIInChI=1S/C28H31FN6O3/c1-3-37-28(36)33-27-31-24-18-20(17-22(26(24)32-27)25-23(29)5-4-10-30-25)19-6-8-21(9-7-19)38-16-15-35-13-11-34(2)12-14-35/h4-10,17-18H,3,11-16H2,1-2H3,(H2,31,32,33,36)
InChIKeyOQRSPZHRTQWRGZ-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.63
Rot. Bonds8

About ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate

ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 71232467) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID71232467
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Nameethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(OCCN4CCN(C)CC4)cc3)cc2[nH]1
InChIInChI=1S/C28H31FN6O3/c1-3-37-28(36)33-27-31-24-18-20(17-22(26(24)32-27)25-23(29)5-4-10-30-25)19-6-8-21(9-7-19)38-16-15-35-13-11-34(2)12-14-35/h4-10,17-18H,3,11-16H2,1-2H3,(H2,31,32,33,36)
InChIKeyOQRSPZHRTQWRGZ-UHFFFAOYSA-N
XLogP4.63
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate (CID 71232467) is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(OCCN4CCN(C)CC4)cc3)cc2[nH]1.
What is the InChIKey of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is OQRSPZHRTQWRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-3-37-28(36)33-27-31-24-18-20(17-22(26(24)32-27)25-23(29)5-4-10-30-25)19-6-8-21(9-7-19)38-16-15-35-13-11-34(2)12-14-35/h4-10,17-18H,3,11-16H2,1-2H3,(H2,31,32,33,36).
What are the key properties of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 518.59 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 71232467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).