6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C17H24ClF2N3O2 — CID 90154764

IUPAC6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1N[C@H]1CCCC(F)C1
InChIInChI=1S/C17H24ClF2N3O2/c1-17(2,25)14(20)9-22-16(24)12-8-21-15(18)7-13(12)23-11-5-3-4-10(19)6-11/h7-8,10-11,14,25H,3-6,9H2,1-2H3,(H,21,23)(H,22,24)/t10?,11-,14+/m0/s1
InChIKeyJRWIEWADGWQDGG-SAQKRVJRSA-N
MW375.85 g/mol
LogP3.27
Rot. Bonds6

About 6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 90154764) has the molecular formula C17H24ClF2N3O2 and a molecular weight of 375.85 g/mol. Its IUPAC name is 6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID90154764
Molecular FormulaC17H24ClF2N3O2
Molecular Weight375.85 g/mol
Exact Mass375.15
IUPAC Name6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1N[C@H]1CCCC(F)C1
InChIInChI=1S/C17H24ClF2N3O2/c1-17(2,25)14(20)9-22-16(24)12-8-21-15(18)7-13(12)23-11-5-3-4-10(19)6-11/h7-8,10-11,14,25H,3-6,9H2,1-2H3,(H,21,23)(H,22,24)/t10?,11-,14+/m0/s1
InChIKeyJRWIEWADGWQDGG-SAQKRVJRSA-N
XLogP3.27
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.27
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-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 90154764) is 6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1N[C@H]1CCCC(F)C1.
What is the InChIKey of 6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is JRWIEWADGWQDGG-SAQKRVJRSA-N. The full InChI is InChI=1S/C17H24ClF2N3O2/c1-17(2,25)14(20)9-22-16(24)12-8-21-15(18)7-13(12)23-11-5-3-4-10(19)6-11/h7-8,10-11,14,25H,3-6,9H2,1-2H3,(H,21,23)(H,22,24)/t10?,11-,14+/m0/s1.
What are the key properties of 6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 375.85 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 90154764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).