[5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone

C19H17ClF2N6O2 — CID 23110161

IUPAC[5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCC(F)(F)CC3)nc2-c2ccc(Cl)cn2)cn1
InChIInChI=1S/C19H17ClF2N6O2/c1-30-15-5-3-13(11-24-15)28-17(14-4-2-12(20)10-23-14)25-16(26-28)18(29)27-8-6-19(21,22)7-9-27/h2-5,10-11H,6-9H2,1H3
InChIKeyXLMIZSROFZAKKL-UHFFFAOYSA-N
MW434.83 g/mol
LogP3.26
Rot. Bonds4

About [5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone

[5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 23110161) has the molecular formula C19H17ClF2N6O2 and a molecular weight of 434.83 g/mol. Its IUPAC name is [5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID23110161
Molecular FormulaC19H17ClF2N6O2
Molecular Weight434.83 g/mol
Exact Mass434.11
IUPAC Name[5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCC(F)(F)CC3)nc2-c2ccc(Cl)cn2)cn1
InChIInChI=1S/C19H17ClF2N6O2/c1-30-15-5-3-13(11-24-15)28-17(14-4-2-12(20)10-23-14)25-16(26-28)18(29)27-8-6-19(21,22)7-9-27/h2-5,10-11H,6-9H2,1H3
InChIKeyXLMIZSROFZAKKL-UHFFFAOYSA-N
XLogP3.26
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 23110161) is [5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone is COc1ccc(-n2nc(C(=O)N3CCC(F)(F)CC3)nc2-c2ccc(Cl)cn2)cn1.
What is the InChIKey of [5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is XLMIZSROFZAKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N6O2/c1-30-15-5-3-13(11-24-15)28-17(14-4-2-12(20)10-23-14)25-16(26-28)18(29)27-8-6-19(21,22)7-9-27/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
[5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 434.83 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-pyridinyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 23110161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).