(2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide

C23H26ClFN4O — CID 146182662

IUPAC(2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide
SMILESC[C@H](/C(=N/c1ccc(F)c(Cl)c1)NO)C1CCC(c2ccc3c(cnn3C)c2)CC1
InChIInChI=1S/C23H26ClFN4O/c1-14(23(28-30)27-19-8-9-21(25)20(24)12-19)15-3-5-16(6-4-15)17-7-10-22-18(11-17)13-26-29(22)2/h7-16,30H,3-6H2,1-2H3,(H,27,28)/t14-,15?,16?/m0/s1
InChIKeyIDKGQJVGFHZRQC-FHERZECASA-N
MW428.94 g/mol
LogP5.98
Rot. Bonds4

About (2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide

(2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide (PubChem CID 146182662) has the molecular formula C23H26ClFN4O and a molecular weight of 428.94 g/mol. Its IUPAC name is (2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide.

Molecular Properties

Compound Name(2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide
PubChem CID146182662
Molecular FormulaC23H26ClFN4O
Molecular Weight428.94 g/mol
Exact Mass428.18
IUPAC Name(2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide
SMILESC[C@H](/C(=N/c1ccc(F)c(Cl)c1)NO)C1CCC(c2ccc3c(cnn3C)c2)CC1
InChIInChI=1S/C23H26ClFN4O/c1-14(23(28-30)27-19-8-9-21(25)20(24)12-19)15-3-5-16(6-4-15)17-7-10-22-18(11-17)13-26-29(22)2/h7-16,30H,3-6H2,1-2H3,(H,27,28)/t14-,15?,16?/m0/s1
InChIKeyIDKGQJVGFHZRQC-FHERZECASA-N
XLogP5.98
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide?
The IUPAC name of (2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide (CID 146182662) is (2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide.
What is the SMILES notation for (2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide?
The canonical SMILES for (2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide is C[C@H](/C(=N/c1ccc(F)c(Cl)c1)NO)C1CCC(c2ccc3c(cnn3C)c2)CC1.
What is the InChIKey of (2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide?
The InChIKey is IDKGQJVGFHZRQC-FHERZECASA-N. The full InChI is InChI=1S/C23H26ClFN4O/c1-14(23(28-30)27-19-8-9-21(25)20(24)12-19)15-3-5-16(6-4-15)17-7-10-22-18(11-17)13-26-29(22)2/h7-16,30H,3-6H2,1-2H3,(H,27,28)/t14-,15?,16?/m0/s1.
What are the key properties of (2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide?
(2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide has a molecular weight of 428.94 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[4-(1-methylindazol-5-yl)cyclohexyl]propanimidamide is sourced from PubChem (CID 146182662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).