(3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one

C18H16ClFN6O — CID 162784344

IUPAC(3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
SMILESO=C1[C@@H](Cc2cnc(Cl)c(F)c2)CCCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C18H16ClFN6O/c19-15-14(20)9-11(10-22-15)8-13-2-1-7-26(17(13)27)18-23-16(24-25-18)12-3-5-21-6-4-12/h3-6,9-10,13H,1-2,7-8H2,(H,23,24,25)/t13-/m1/s1
InChIKeyLNUJWDANBRVJJZ-CYBMUJFWSA-N
MW386.82 g/mol
LogP3.04
Rot. Bonds4

About (3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one

(3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one (PubChem CID 162784344) has the molecular formula C18H16ClFN6O and a molecular weight of 386.82 g/mol. Its IUPAC name is (3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
PubChem CID162784344
Molecular FormulaC18H16ClFN6O
Molecular Weight386.82 g/mol
Exact Mass386.11
IUPAC Name(3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
SMILESO=C1[C@@H](Cc2cnc(Cl)c(F)c2)CCCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C18H16ClFN6O/c19-15-14(20)9-11(10-22-15)8-13-2-1-7-26(17(13)27)18-23-16(24-25-18)12-3-5-21-6-4-12/h3-6,9-10,13H,1-2,7-8H2,(H,23,24,25)/t13-/m1/s1
InChIKeyLNUJWDANBRVJJZ-CYBMUJFWSA-N
XLogP3.04
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one?
The IUPAC name of (3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one (CID 162784344) is (3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one.
What is the SMILES notation for (3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one?
The canonical SMILES for (3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one is O=C1[C@@H](Cc2cnc(Cl)c(F)c2)CCCN1c1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of (3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one?
The InChIKey is LNUJWDANBRVJJZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16ClFN6O/c19-15-14(20)9-11(10-22-15)8-13-2-1-7-26(17(13)27)18-23-16(24-25-18)12-3-5-21-6-4-12/h3-6,9-10,13H,1-2,7-8H2,(H,23,24,25)/t13-/m1/s1.
What are the key properties of (3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one?
(3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one has a molecular weight of 386.82 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one is sourced from PubChem (CID 162784344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).