5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine

C18H21ClF2N2O — CID 151683369

IUPAC5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine
SMILESCC(C)C[C@H](C)COc1ncc(-c2ccnc(Cl)c2)cc1C(F)F
InChIInChI=1S/C18H21ClF2N2O/c1-11(2)6-12(3)10-24-18-15(17(20)21)7-14(9-23-18)13-4-5-22-16(19)8-13/h4-5,7-9,11-12,17H,6,10H2,1-3H3/t12-/m0/s1
InChIKeyRAZYSDBYNPRLGK-LBPRGKRZSA-N
MW354.83 g/mol
LogP5.80
Rot. Bonds7

About 5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine

5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine (PubChem CID 151683369) has the molecular formula C18H21ClF2N2O and a molecular weight of 354.83 g/mol. Its IUPAC name is 5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine.

Molecular Properties

Compound Name5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine
PubChem CID151683369
Molecular FormulaC18H21ClF2N2O
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine
SMILESCC(C)C[C@H](C)COc1ncc(-c2ccnc(Cl)c2)cc1C(F)F
InChIInChI=1S/C18H21ClF2N2O/c1-11(2)6-12(3)10-24-18-15(17(20)21)7-14(9-23-18)13-4-5-22-16(19)8-13/h4-5,7-9,11-12,17H,6,10H2,1-3H3/t12-/m0/s1
InChIKeyRAZYSDBYNPRLGK-LBPRGKRZSA-N
XLogP5.80
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.83
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine
CID 144939984
2-(2,4-dimethylpentoxy)-5-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)pyridine
CID 144939879
methyl N-[4-[6-(2,4-dimethylpentoxy)-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 144939981
2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
CID 123296876
4-chloro-5-[(2S)-2,4-dimethylpentoxy]-2-pyridin-4-ylpyridine
CID 150370518
methyl N-[4-[6-(2-amino-2,4-dimethylpentoxy)-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 123510763
methyl N-[4-[6-[(2R)-2-amino-2,4-dimethylpentoxy]-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 129292479
(4S)-5-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 135282104
ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate
CID 145286356
5-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118420069
1-[[3-(difluoromethyl)-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-4-fluoro-2,4-dimethylpentan-2-amine
CID 171612431
methyl N-[4-[2-(2,4-dimethylpentoxy)pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 144939875

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine?
The IUPAC name of 5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine (CID 151683369) is 5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine.
What is the SMILES notation for 5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine?
The canonical SMILES for 5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine is CC(C)C[C@H](C)COc1ncc(-c2ccnc(Cl)c2)cc1C(F)F.
What is the InChIKey of 5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine?
The InChIKey is RAZYSDBYNPRLGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21ClF2N2O/c1-11(2)6-12(3)10-24-18-15(17(20)21)7-14(9-23-18)13-4-5-22-16(19)8-13/h4-5,7-9,11-12,17H,6,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine?
5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine has a molecular weight of 354.83 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine is sourced from PubChem (CID 151683369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).