6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C17H23ClF3N3O3 — CID 118206039

IUPAC6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC1CCCC(F)(F)C1O
InChIInChI=1S/C17H23ClF3N3O3/c1-16(2,27)12(19)8-23-15(26)9-7-22-13(18)6-11(9)24-10-4-3-5-17(20,21)14(10)25/h6-7,10,12,14,25,27H,3-5,8H2,1-2H3,(H,22,24)(H,23,26)/t10?,12-,14?/m1/s1
InChIKeyMCYCSEVHTDSMLR-KSGYAGIASA-N
MW409.84 g/mol
LogP2.53
Rot. Bonds6

About 6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 118206039) has the molecular formula C17H23ClF3N3O3 and a molecular weight of 409.84 g/mol. Its IUPAC name is 6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID118206039
Molecular FormulaC17H23ClF3N3O3
Molecular Weight409.84 g/mol
Exact Mass409.14
IUPAC Name6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC1CCCC(F)(F)C1O
InChIInChI=1S/C17H23ClF3N3O3/c1-16(2,27)12(19)8-23-15(26)9-7-22-13(18)6-11(9)24-10-4-3-5-17(20,21)14(10)25/h6-7,10,12,14,25,27H,3-5,8H2,1-2H3,(H,22,24)(H,23,26)/t10?,12-,14?/m1/s1
InChIKeyMCYCSEVHTDSMLR-KSGYAGIASA-N
XLogP2.53
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 118206039) is 6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC1CCCC(F)(F)C1O.
What is the InChIKey of 6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is MCYCSEVHTDSMLR-KSGYAGIASA-N. The full InChI is InChI=1S/C17H23ClF3N3O3/c1-16(2,27)12(19)8-23-15(26)9-7-22-13(18)6-11(9)24-10-4-3-5-17(20,21)14(10)25/h6-7,10,12,14,25,27H,3-5,8H2,1-2H3,(H,22,24)(H,23,26)/t10?,12-,14?/m1/s1.
What are the key properties of 6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 409.84 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 118206039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).