(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C18H21ClF3N3O — CID 129279925

IUPAC(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2cc(Cl)ncc2F)cc1C(F)F
InChIInChI=1S/C18H21ClF3N3O/c1-10(2)6-18(3,23)9-26-15-8-24-14(4-12(15)17(21)22)11-5-16(19)25-7-13(11)20/h4-5,7-8,10,17H,6,9,23H2,1-3H3/t18-/m0/s1
InChIKeySISQPPCZDPNKAD-SFHVURJKSA-N
MW387.83 g/mol
LogP5.02
Rot. Bonds7

About (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 129279925) has the molecular formula C18H21ClF3N3O and a molecular weight of 387.83 g/mol. Its IUPAC name is (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID129279925
Molecular FormulaC18H21ClF3N3O
Molecular Weight387.83 g/mol
Exact Mass387.13
IUPAC Name(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2cc(Cl)ncc2F)cc1C(F)F
InChIInChI=1S/C18H21ClF3N3O/c1-10(2)6-18(3,23)9-26-15-8-24-14(4-12(15)17(21)22)11-5-16(19)25-7-13(11)20/h4-5,7-8,10,17H,6,9,23H2,1-3H3/t18-/m0/s1
InChIKeySISQPPCZDPNKAD-SFHVURJKSA-N
XLogP5.02
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.83
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine with MolForge

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Related Compounds

Pilavapadin
CID 118419773
5-[(2S)-2-aminopropoxy]-2-chloro-3-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10062782
2-chloro-3-pyridin-3-yl-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 9928945
US10155760, Example 45
CID 118419778
US10155760, Example 238
CID 118419882
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629
US10155760, Example 50
CID 118429668
US10155760, Example 147
CID 118429884
5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 9805758
5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine
CID 10018874

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 129279925) is (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1cnc(-c2cc(Cl)ncc2F)cc1C(F)F.
What is the InChIKey of (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is SISQPPCZDPNKAD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21ClF3N3O/c1-10(2)6-18(3,23)9-26-15-8-24-14(4-12(15)17(21)22)11-5-16(19)25-7-13(11)20/h4-5,7-8,10,17H,6,9,23H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 387.83 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 129279925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).