(2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one

C24H24ClFN4O2 — CID 71199913

IUPAC(2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one
SMILESCC[C@H](O)C(=O)N1CCN(c2cc(-c3ccncc3Cl)c(-c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C24H24ClFN4O2/c1-2-22(31)24(32)30-11-9-29(10-12-30)23-13-19(18-7-8-27-15-21(18)25)20(14-28-23)16-3-5-17(26)6-4-16/h3-8,13-15,22,31H,2,9-12H2,1H3/t22-/m0/s1
InChIKeyWCYGQNPACYQLSZ-QFIPXVFZSA-N
MW454.93 g/mol
LogP4.02
Rot. Bonds5

About (2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one

(2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one (PubChem CID 71199913) has the molecular formula C24H24ClFN4O2 and a molecular weight of 454.93 g/mol. Its IUPAC name is (2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one
PubChem CID71199913
Molecular FormulaC24H24ClFN4O2
Molecular Weight454.93 g/mol
Exact Mass454.16
IUPAC Name(2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one
SMILESCC[C@H](O)C(=O)N1CCN(c2cc(-c3ccncc3Cl)c(-c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C24H24ClFN4O2/c1-2-22(31)24(32)30-11-9-29(10-12-30)23-13-19(18-7-8-27-15-21(18)25)20(14-28-23)16-3-5-17(26)6-4-16/h3-8,13-15,22,31H,2,9-12H2,1H3/t22-/m0/s1
InChIKeyWCYGQNPACYQLSZ-QFIPXVFZSA-N
XLogP4.02
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorophenyl)-6-(3-hydroxypiperidin-1-yl)pyridin-3-yl)-N,2-dimethylpropanamide
CID 46889668
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 164616668
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 164627756
2-(4-Chlorophenyl)-2-pyridin-3-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 76321101
(2R)-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]morpholine-2-carboxamide
CID 162664142
1-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]-N-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide
CID 67507985
1-[4-[5-Chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 67508115
1-[4-[5-Chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 67508124
1-[4-[5-Chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 67508192
1-[4-[5-Chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 67508229
1-[4-[5-Chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxypropan-1-one
CID 67508477
1-[4-[5-Chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
CID 67508530

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one?
The IUPAC name of (2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one (CID 71199913) is (2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one.
What is the SMILES notation for (2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one?
The canonical SMILES for (2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one is CC[C@H](O)C(=O)N1CCN(c2cc(-c3ccncc3Cl)c(-c3ccc(F)cc3)cn2)CC1.
What is the InChIKey of (2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one?
The InChIKey is WCYGQNPACYQLSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c1-2-22(31)24(32)30-11-9-29(10-12-30)23-13-19(18-7-8-27-15-21(18)25)20(14-28-23)16-3-5-17(26)6-4-16/h3-8,13-15,22,31H,2,9-12H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one?
(2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one has a molecular weight of 454.93 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-hydroxybutan-1-one is sourced from PubChem (CID 71199913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).