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

C29H32FN7O4 — CID 54673752

IUPACethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(OCCN4CCN(C(=O)CC)CC4)nc3)cc2[nH]1
InChIInChI=1S/C29H32FN7O4/c1-3-25(38)37-12-10-36(11-13-37)14-15-41-24-8-7-19(18-32-24)20-16-21(26-22(30)6-5-9-31-26)27-23(17-20)33-28(34-27)35-29(39)40-4-2/h5-9,16-18H,3-4,10-15H2,1-2H3,(H2,33,34,35,39)
InChIKeyLQRJHUIIVOSRAU-UHFFFAOYSA-N
MW561.62 g/mol
LogP4.33
Rot. Bonds9

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

ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 54673752) has the molecular formula C29H32FN7O4 and a molecular weight of 561.62 g/mol. Its IUPAC name is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID54673752
Molecular FormulaC29H32FN7O4
Molecular Weight561.62 g/mol
Exact Mass561.25
IUPAC Nameethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(OCCN4CCN(C(=O)CC)CC4)nc3)cc2[nH]1
InChIInChI=1S/C29H32FN7O4/c1-3-25(38)37-12-10-36(11-13-37)14-15-41-24-8-7-19(18-32-24)20-16-21(26-22(30)6-5-9-31-26)27-23(17-20)33-28(34-27)35-29(39)40-4-2/h5-9,16-18H,3-4,10-15H2,1-2H3,(H2,33,34,35,39)
InChIKeyLQRJHUIIVOSRAU-UHFFFAOYSA-N
XLogP4.33
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-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

Related Compounds

4-(6-methoxypyridin-3-yl)-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11534687
5-Fluoro-4-methyl-2-{5-methyl-2-[4-(1-methyl-piperidin-4-yl)-butoxy]-pyridin-4-yl}-1H-benzoimidazole
CID 23650959
1-[(2R)-2-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-1-yl]ethanone
CID 164514633
1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 155523990
1-[(2S)-2-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-1-yl]ethanone
CID 164514634
N-[3-(4-fluorophenyl)-5-[5-(6-methoxy-3-pyridinyl)benzimidazol-1-yl]phenyl]acetamide
CID 89501136
[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[6-[1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]methanone
CID 118378655
US10894784, Example 159.02
CID 129245359
US10894784, Example 03.04
CID 129245365
US10894784, Example 03.01
CID 129245375
US10894784, Example 06.01
CID 129245393
US10894784, Example 15.01
CID 129245409

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate (CID 54673752) is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(OCCN4CCN(C(=O)CC)CC4)nc3)cc2[nH]1.
What is the InChIKey of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is LQRJHUIIVOSRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O4/c1-3-25(38)37-12-10-36(11-13-37)14-15-41-24-8-7-19(18-32-24)20-16-21(26-22(30)6-5-9-31-26)27-23(17-20)33-28(34-27)35-29(39)40-4-2/h5-9,16-18H,3-4,10-15H2,1-2H3,(H2,33,34,35,39).
What are the key properties of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 561.62 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 54673752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).