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

C18H21ClF3N3O — CID 118429968

IUPAC(2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2F)cc1C(F)F
InChIInChI=1S/C18H21ClF3N3O/c1-10(2)7-18(3,23)9-26-14-8-25-13(6-12(14)17(21)22)11-4-5-24-16(19)15(11)20/h4-6,8,10,17H,7,9,23H2,1-3H3/t18-/m0/s1
InChIKeySWKIRCKOMQZZFW-SFHVURJKSA-N
MW387.83 g/mol
LogP5.02
Rot. Bonds7

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

(2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429968) has the molecular formula C18H21ClF3N3O and a molecular weight of 387.83 g/mol. Its IUPAC name is (2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118429968
Molecular FormulaC18H21ClF3N3O
Molecular Weight387.83 g/mol
Exact Mass387.13
IUPAC Name(2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2F)cc1C(F)F
InChIInChI=1S/C18H21ClF3N3O/c1-10(2)7-18(3,23)9-26-14-8-25-13(6-12(14)17(21)22)11-4-5-24-16(19)15(11)20/h4-6,8,10,17H,7,9,23H2,1-3H3/t18-/m0/s1
InChIKeySWKIRCKOMQZZFW-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-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118429968) is (2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2F)cc1C(F)F.
What is the InChIKey of (2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is SWKIRCKOMQZZFW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21ClF3N3O/c1-10(2)7-18(3,23)9-26-14-8-25-13(6-12(14)17(21)22)11-4-5-24-16(19)15(11)20/h4-6,8,10,17H,7,9,23H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[6-(2-chloro-3-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-3-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).