5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide

C14H11ClF3N3O — CID 89114694

IUPAC5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(Cl)c2)cn1)C(F)(F)F
InChIInChI=1S/C14H11ClF3N3O/c1-8(14(16,17)18)21-13(22)11-3-2-10(7-20-11)9-4-5-19-12(15)6-9/h2-8H,1H3,(H,21,22)/t8-/m1/s1
InChIKeyXZKPXQGSHOVGQZ-MRVPVSSYSA-N
MW329.71 g/mol
LogP3.48
Rot. Bonds3

About 5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide

5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide (PubChem CID 89114694) has the molecular formula C14H11ClF3N3O and a molecular weight of 329.71 g/mol. Its IUPAC name is 5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide
PubChem CID89114694
Molecular FormulaC14H11ClF3N3O
Molecular Weight329.71 g/mol
Exact Mass329.05
IUPAC Name5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(Cl)c2)cn1)C(F)(F)F
InChIInChI=1S/C14H11ClF3N3O/c1-8(14(16,17)18)21-13(22)11-3-2-10(7-20-11)9-4-5-19-12(15)6-9/h2-8H,1H3,(H,21,22)/t8-/m1/s1
InChIKeyXZKPXQGSHOVGQZ-MRVPVSSYSA-N
XLogP3.48
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide (CID 89114694) is 5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide is C[C@@H](NC(=O)c1ccc(-c2ccnc(Cl)c2)cn1)C(F)(F)F.
What is the InChIKey of 5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide?
The InChIKey is XZKPXQGSHOVGQZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O/c1-8(14(16,17)18)21-13(22)11-3-2-10(7-20-11)9-4-5-19-12(15)6-9/h2-8H,1H3,(H,21,22)/t8-/m1/s1.
What are the key properties of 5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide?
5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide has a molecular weight of 329.71 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 89114694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).