6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine

C18H21ClF2N2O — CID 144939984

IUPAC6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine
SMILESCC(C)CC(C)COc1ccc(-c2ccnc(Cl)c2)nc1C(F)F
InChIInChI=1S/C18H21ClF2N2O/c1-11(2)8-12(3)10-24-15-5-4-14(23-17(15)18(20)21)13-6-7-22-16(19)9-13/h4-7,9,11-12,18H,8,10H2,1-3H3
InChIKeyHFXIYBRBSDPEAU-UHFFFAOYSA-N
MW354.83 g/mol
LogP5.80
Rot. Bonds7

About 6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine

6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine (PubChem CID 144939984) has the molecular formula C18H21ClF2N2O and a molecular weight of 354.83 g/mol. Its IUPAC name is 6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine.

Molecular Properties

Compound Name6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine
PubChem CID144939984
Molecular FormulaC18H21ClF2N2O
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine
SMILESCC(C)CC(C)COc1ccc(-c2ccnc(Cl)c2)nc1C(F)F
InChIInChI=1S/C18H21ClF2N2O/c1-11(2)8-12(3)10-24-15-5-4-14(23-17(15)18(20)21)13-6-7-22-16(19)9-13/h4-7,9,11-12,18H,8,10H2,1-3H3
InChIKeyHFXIYBRBSDPEAU-UHFFFAOYSA-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

5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-[(2S)-2,4-dimethylpentoxy]pyridine
CID 151683369
2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
CID 123296876
1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118420146
4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine
CID 163987326
4-chloro-5-[(2S)-2,4-dimethylpentoxy]-2-pyridin-4-ylpyridine
CID 150370518
1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine;phosphoric acid
CID 166794219
ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate
CID 145286356
methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 146207931
[4-[5-(2-amino-2,4-dimethylpentoxy)-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl] carbamate
CID 135282378
propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 145286346
1-[[2-(difluoromethyl)-6-pyridin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 145286468
4-[6-chloro-5-[(2R)-2,4-dimethylpentoxy]-2-pyridinyl]quinoline
CID 118429692

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine?
The IUPAC name of 6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine (CID 144939984) is 6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine.
What is the SMILES notation for 6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine?
The canonical SMILES for 6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine is CC(C)CC(C)COc1ccc(-c2ccnc(Cl)c2)nc1C(F)F.
What is the InChIKey of 6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine?
The InChIKey is HFXIYBRBSDPEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N2O/c1-11(2)8-12(3)10-24-15-5-4-14(23-17(15)18(20)21)13-6-7-22-16(19)9-13/h4-7,9,11-12,18H,8,10H2,1-3H3.
What are the key properties of 6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine?
6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(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 6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine is sourced from PubChem (CID 144939984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).