5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C23H21F2N5O2 — CID 137148023

IUPAC5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(-c2cc(F)c(CO)c(F)c2)cc1-c1nc2ccc(N3CCNCC3)cc2[nH]1
InChIInChI=1S/C23H21F2N5O2/c24-18-8-13(9-19(25)17(18)12-31)14-7-16(23(32)27-11-14)22-28-20-2-1-15(10-21(20)29-22)30-5-3-26-4-6-30/h1-2,7-11,26,31H,3-6,12H2,(H,27,32)(H,28,29)
InChIKeyVCHFAFCJJKBSHS-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.77
Rot. Bonds4

About 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 137148023) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID137148023
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(-c2cc(F)c(CO)c(F)c2)cc1-c1nc2ccc(N3CCNCC3)cc2[nH]1
InChIInChI=1S/C23H21F2N5O2/c24-18-8-13(9-19(25)17(18)12-31)14-7-16(23(32)27-11-14)22-28-20-2-1-15(10-21(20)29-22)30-5-3-26-4-6-30/h1-2,7-11,26,31H,3-6,12H2,(H,27,32)(H,28,29)
InChIKeyVCHFAFCJJKBSHS-UHFFFAOYSA-N
XLogP2.77
TPSA97.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride
CID 140857232
5-[4-(hydroxymethyl)phenyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 137146396
4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride
CID 159203040
ethane;3-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyridin-2-one
CID 143458278
2-methyl-6-piperazin-1-yl-1H-benzimidazole
CID 20580687
3-[6-(4-aminopiperidin-1-yl)-1H-benzimidazol-2-yl]-5-[(2E,4E)-5-(hydroxymethyl)hepta-2,4,6-trien-3-yl]-1H-pyridin-2-one
CID 145169485
3-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-4-yl-1H-pyridin-2-one
CID 137148027
4-[4-[2-[2-(2-iodophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-4-oxobutanoic acid
CID 58898458
3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
CID 136599734
1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one
CID 57336746
2-(hydroxymethyl)-5-piperazin-1-ylphenol
CID 84780243
1-amino-6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-2-one
CID 162189422

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 137148023) is 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is O=c1[nH]cc(-c2cc(F)c(CO)c(F)c2)cc1-c1nc2ccc(N3CCNCC3)cc2[nH]1.
What is the InChIKey of 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is VCHFAFCJJKBSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c24-18-8-13(9-19(25)17(18)12-31)14-7-16(23(32)27-11-14)22-28-20-2-1-15(10-21(20)29-22)30-5-3-26-4-6-30/h1-2,7-11,26,31H,3-6,12H2,(H,27,32)(H,28,29).
What are the key properties of 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 437.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137148023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).