4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C24H20ClFN6O2 — CID 135454939

IUPAC4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4ccc(F)c(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C24H20ClFN6O2/c1-13-8-15(32-7-6-27-12-32)10-19-22(13)31-23(30-19)21-18(4-5-28-24(21)34)29-11-20(33)14-2-3-17(26)16(25)9-14/h2-10,12,20,33H,11H2,1H3,(H,30,31)(H2,28,29,34)
InChIKeyDJEARTUSVWKEAS-UHFFFAOYSA-N
MW478.92 g/mol
LogP4.35
Rot. Bonds6

About 4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135454939) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is 4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135454939
Molecular FormulaC24H20ClFN6O2
Molecular Weight478.92 g/mol
Exact Mass478.13
IUPAC Name4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4ccc(F)c(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C24H20ClFN6O2/c1-13-8-15(32-7-6-27-12-32)10-19-22(13)31-23(30-19)21-18(4-5-28-24(21)34)29-11-20(33)14-2-3-17(26)16(25)9-14/h2-10,12,20,33H,11H2,1H3,(H,30,31)(H2,28,29,34)
InChIKeyDJEARTUSVWKEAS-UHFFFAOYSA-N
XLogP4.35
TPSA111.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135454939) is 4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4ccc(F)c(Cl)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is DJEARTUSVWKEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c1-13-8-15(32-7-6-27-12-32)10-19-22(13)31-23(30-19)21-18(4-5-28-24(21)34)29-11-20(33)14-2-3-17(26)16(25)9-14/h2-10,12,20,33H,11H2,1H3,(H,30,31)(H2,28,29,34).
What are the key properties of 4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 478.92 g/mol, XLogP of 4.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135454939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).