6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

C14H21ClFN3O2 — CID 90134457

IUPAC6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Cl)ncc1C(=O)NCC(F)C(C)(C)O
InChIInChI=1S/C14H21ClFN3O2/c1-8(2)19-10-5-12(15)17-6-9(10)13(20)18-7-11(16)14(3,4)21/h5-6,8,11,21H,7H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyXTZGKWBEXDUFLI-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.39
Rot. Bonds6

About 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 90134457) has the molecular formula C14H21ClFN3O2 and a molecular weight of 317.79 g/mol. Its IUPAC name is 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID90134457
Molecular FormulaC14H21ClFN3O2
Molecular Weight317.79 g/mol
Exact Mass317.13
IUPAC Name6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Cl)ncc1C(=O)NCC(F)C(C)(C)O
InChIInChI=1S/C14H21ClFN3O2/c1-8(2)19-10-5-12(15)17-6-9(10)13(20)18-7-11(16)14(3,4)21/h5-6,8,11,21H,7H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyXTZGKWBEXDUFLI-UHFFFAOYSA-N
XLogP2.39
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 90134457) is 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Cl)ncc1C(=O)NCC(F)C(C)(C)O.
What is the InChIKey of 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is XTZGKWBEXDUFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3O2/c1-8(2)19-10-5-12(15)17-6-9(10)13(20)18-7-11(16)14(3,4)21/h5-6,8,11,21H,7H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 317.79 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90134457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).