[(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone

C22H23FN6O3 — CID 71603635

IUPAC[(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@@H](C)N(C(=O)c3ncn(-c4cccc(F)c4)n3)[C@@H](C)C2)n1
InChIInChI=1S/C22H23FN6O3/c1-14-11-27(21(30)18-8-5-9-19(25-18)32-3)12-15(2)29(14)22(31)20-24-13-28(26-20)17-7-4-6-16(23)10-17/h4-10,13-15H,11-12H2,1-3H3/t14-,15+
InChIKeyZEPXGMCCLSEZAA-GASCZTMLSA-N
MW438.46 g/mol
LogP2.19
Rot. Bonds4

About [(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone

[(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone (PubChem CID 71603635) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is [(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
PubChem CID71603635
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name[(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@@H](C)N(C(=O)c3ncn(-c4cccc(F)c4)n3)[C@@H](C)C2)n1
InChIInChI=1S/C22H23FN6O3/c1-14-11-27(21(30)18-8-5-9-19(25-18)32-3)12-15(2)29(14)22(31)20-24-13-28(26-20)17-7-4-6-16(23)10-17/h4-10,13-15H,11-12H2,1-3H3/t14-,15+
InChIKeyZEPXGMCCLSEZAA-GASCZTMLSA-N
XLogP2.19
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
The IUPAC name of [(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone (CID 71603635) is [(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone.
What is the SMILES notation for [(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
The canonical SMILES for [(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone is COc1cccc(C(=O)N2C[C@@H](C)N(C(=O)c3ncn(-c4cccc(F)c4)n3)[C@@H](C)C2)n1.
What is the InChIKey of [(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
The InChIKey is ZEPXGMCCLSEZAA-GASCZTMLSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-14-11-27(21(30)18-8-5-9-19(25-18)32-3)12-15(2)29(14)22(31)20-24-13-28(26-20)17-7-4-6-16(23)10-17/h4-10,13-15H,11-12H2,1-3H3/t14-,15+.
What are the key properties of [(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
[(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone has a molecular weight of 438.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 71603635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).