6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one

C28H18ClF3N4O2 — CID 59334705

IUPAC6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one
SMILESC#Cc1cccc(-c2cc(=O)n(C(F)(F)F)c3cnc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1
InChIInChI=1S/C28H18ClF3N4O2/c1-3-17-5-4-6-18(11-17)21-13-26(37)36(28(30,31)32)23-14-34-24(12-22(21)23)27(38,25-15-33-16-35(25)2)19-7-9-20(29)10-8-19/h1,4-16,38H,2H3/t27-/m1/s1
InChIKeyAGZKYAOWZIOWFC-HHHXNRCGSA-N
MW534.93 g/mol
LogP5.19
Rot. Bonds4

About 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one

6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one (PubChem CID 59334705) has the molecular formula C28H18ClF3N4O2 and a molecular weight of 534.93 g/mol. Its IUPAC name is 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one
PubChem CID59334705
Molecular FormulaC28H18ClF3N4O2
Molecular Weight534.93 g/mol
Exact Mass534.11
IUPAC Name6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one
SMILESC#Cc1cccc(-c2cc(=O)n(C(F)(F)F)c3cnc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1
InChIInChI=1S/C28H18ClF3N4O2/c1-3-17-5-4-6-18(11-17)21-13-26(37)36(28(30,31)32)23-14-34-24(12-22(21)23)27(38,25-15-33-16-35(25)2)19-7-9-20(29)10-8-19/h1,4-16,38H,2H3/t27-/m1/s1
InChIKeyAGZKYAOWZIOWFC-HHHXNRCGSA-N
XLogP5.19
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.93
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one?
The IUPAC name of 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one (CID 59334705) is 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one.
What is the SMILES notation for 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one?
The canonical SMILES for 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one is C#Cc1cccc(-c2cc(=O)n(C(F)(F)F)c3cnc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1.
What is the InChIKey of 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one?
The InChIKey is AGZKYAOWZIOWFC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H18ClF3N4O2/c1-3-17-5-4-6-18(11-17)21-13-26(37)36(28(30,31)32)23-14-34-24(12-22(21)23)27(38,25-15-33-16-35(25)2)19-7-9-20(29)10-8-19/h1,4-16,38H,2H3/t27-/m1/s1.
What are the key properties of 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one?
6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one has a molecular weight of 534.93 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-(trifluoromethyl)-1,7-naphthyridin-2-one is sourced from PubChem (CID 59334705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).