3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one

C28H33FN6O — CID 142880898

IUPAC3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one
SMILESCc1cccc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCN(CCF)CC4)cc3[nH]2)c1
InChIInChI=1S/C28H33FN6O/c1-19-4-3-5-21(16-19)6-9-30-23-7-10-31-28(36)25(23)27-32-24-18-22(17-20(2)26(24)33-27)35-14-12-34(11-8-29)13-15-35/h3-5,7,10,16-18H,6,8-9,11-15H2,1-2H3,(H,32,33)(H2,30,31,36)
InChIKeyAZJTZDXNJPEFNU-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.28
Rot. Bonds8

About 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one

3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one (PubChem CID 142880898) has the molecular formula C28H33FN6O and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one
PubChem CID142880898
Molecular FormulaC28H33FN6O
Molecular Weight488.61 g/mol
Exact Mass488.27
IUPAC Name3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one
SMILESCc1cccc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCN(CCF)CC4)cc3[nH]2)c1
InChIInChI=1S/C28H33FN6O/c1-19-4-3-5-21(16-19)6-9-30-23-7-10-31-28(36)25(23)27-32-24-18-22(17-20(2)26(24)33-27)35-14-12-34(11-8-29)13-15-35/h3-5,7,10,16-18H,6,8-9,11-15H2,1-2H3,(H,32,33)(H2,30,31,36)
InChIKeyAZJTZDXNJPEFNU-UHFFFAOYSA-N
XLogP4.28
TPSA80.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 142174766
2-[4-[2-[4-[2-(3-chlorophenyl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile
CID 142174594
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681766
4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 142174735
3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1H-pyridin-2-one
CID 135553338
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride
CID 161204717
4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 137105859
3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one
CID 142174492
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681848
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-(dimethylamino)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135960717
4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 136595923
2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid
CID 135681637

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one?
The IUPAC name of 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one (CID 142880898) is 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one.
What is the SMILES notation for 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one?
The canonical SMILES for 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one is Cc1cccc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCN(CCF)CC4)cc3[nH]2)c1.
What is the InChIKey of 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one?
The InChIKey is AZJTZDXNJPEFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O/c1-19-4-3-5-21(16-19)6-9-30-23-7-10-31-28(36)25(23)27-32-24-18-22(17-20(2)26(24)33-27)35-14-12-34(11-8-29)13-15-35/h3-5,7,10,16-18H,6,8-9,11-15H2,1-2H3,(H,32,33)(H2,30,31,36).
What are the key properties of 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one?
3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one has a molecular weight of 488.61 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(3-methylphenyl)ethylamino]-1H-pyridin-2-one is sourced from PubChem (CID 142880898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).