2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile

C24H21F2N7O — CID 176851821

IUPAC2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile
SMILESCc1ncc(-c2cc(C#N)c(N3CCC(F)(c4nncn4C)CC3)c(-c3ccc(F)nc3)c2)o1
InChIInChI=1S/C24H21F2N7O/c1-15-28-13-20(34-15)17-9-18(11-27)22(19(10-17)16-3-4-21(25)29-12-16)33-7-5-24(26,6-8-33)23-31-30-14-32(23)2/h3-4,9-10,12-14H,5-8H2,1-2H3
InChIKeyBMQIBWRATXMCAP-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.32
Rot. Bonds4

About 2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile

2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile (PubChem CID 176851821) has the molecular formula C24H21F2N7O and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile
PubChem CID176851821
Molecular FormulaC24H21F2N7O
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile
SMILESCc1ncc(-c2cc(C#N)c(N3CCC(F)(c4nncn4C)CC3)c(-c3ccc(F)nc3)c2)o1
InChIInChI=1S/C24H21F2N7O/c1-15-28-13-20(34-15)17-9-18(11-27)22(19(10-17)16-3-4-21(25)29-12-16)33-7-5-24(26,6-8-33)23-31-30-14-32(23)2/h3-4,9-10,12-14H,5-8H2,1-2H3
InChIKeyBMQIBWRATXMCAP-UHFFFAOYSA-N
XLogP4.32
TPSA96.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile?
The IUPAC name of 2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile (CID 176851821) is 2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile.
What is the SMILES notation for 2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile?
The canonical SMILES for 2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile is Cc1ncc(-c2cc(C#N)c(N3CCC(F)(c4nncn4C)CC3)c(-c3ccc(F)nc3)c2)o1.
What is the InChIKey of 2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile?
The InChIKey is BMQIBWRATXMCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O/c1-15-28-13-20(34-15)17-9-18(11-27)22(19(10-17)16-3-4-21(25)29-12-16)33-7-5-24(26,6-8-33)23-31-30-14-32(23)2/h3-4,9-10,12-14H,5-8H2,1-2H3.
What are the key properties of 2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile?
2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile has a molecular weight of 461.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(6-fluoro-3-pyridinyl)-5-(2-methyl-1,3-oxazol-5-yl)benzonitrile is sourced from PubChem (CID 176851821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).