7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine

C27H30ClF3N4 — CID 159032503

IUPAC7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine
SMILESCC1(C)CCNc2nc(-c3cccc(C(F)(F)F)c3)ccc21.CC1(C)CCNc2nc(Cl)ccc21
InChIInChI=1S/C17H17F3N2.C10H13ClN2/c1-16(2)8-9-21-15-13(16)6-7-14(22-15)11-4-3-5-12(10-11)17(18,19)20;1-10(2)5-6-12-9-7(10)3-4-8(11)13-9/h3-7,10H,8-9H2,1-2H3,(H,21,22);3-4H,5-6H2,1-2H3,(H,12,13)
InChIKeyJVBAYJUCZFKNMA-UHFFFAOYSA-N
MW503.01 g/mol
LogP7.69
Rot. Bonds1

About 7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine

7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine (PubChem CID 159032503) has the molecular formula C27H30ClF3N4 and a molecular weight of 503.01 g/mol. Its IUPAC name is 7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine.

Molecular Properties

Compound Name7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine
PubChem CID159032503
Molecular FormulaC27H30ClF3N4
Molecular Weight503.01 g/mol
Exact Mass502.21
IUPAC Name7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine
SMILESCC1(C)CCNc2nc(-c3cccc(C(F)(F)F)c3)ccc21.CC1(C)CCNc2nc(Cl)ccc21
InChIInChI=1S/C17H17F3N2.C10H13ClN2/c1-16(2)8-9-21-15-13(16)6-7-14(22-15)11-4-3-5-12(10-11)17(18,19)20;1-10(2)5-6-12-9-7(10)3-4-8(11)13-9/h3-7,10H,8-9H2,1-2H3,(H,21,22);3-4H,5-6H2,1-2H3,(H,12,13)
InChIKeyJVBAYJUCZFKNMA-UHFFFAOYSA-N
XLogP7.69
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.01
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-7-(2-piperazin-1-ylpyridin-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 46871653
1-(5-Chloro-2-(trifluoromethyl)benzyl)-7-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazine
CID 46871637
1-(2-Chloro-3,6-difluorobenzyl)-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazine
CID 46906669
5'-chloro-N6-(3-fluorobenzyl)-N2'-(piperidin-4-yl)-2,4'-bipyridine-2',6-diamine
CID 60142135
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[2-[(3R)-piperidin-3-yl]ethyl]pyridin-2-amine
CID 66936931
5'-chloro-N6-(3-fluorobenzyl)-N2'-methyl-2,4'-bipyridine-2',6-diamine
CID 66937018
4-N-[5-chloro-4-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyridin-2-yl]pyridin-2-yl]cyclohexane-1,4-diamine
CID 68405070
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
CID 68405343
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 68405344
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine
CID 68405487
5-chloro-4-[6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]pyridin-2-amine
CID 68405532
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine
CID 68405536

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine?
The IUPAC name of 7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine (CID 159032503) is 7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine.
What is the SMILES notation for 7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine?
The canonical SMILES for 7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine is CC1(C)CCNc2nc(-c3cccc(C(F)(F)F)c3)ccc21.CC1(C)CCNc2nc(Cl)ccc21.
What is the InChIKey of 7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine?
The InChIKey is JVBAYJUCZFKNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2.C10H13ClN2/c1-16(2)8-9-21-15-13(16)6-7-14(22-15)11-4-3-5-12(10-11)17(18,19)20;1-10(2)5-6-12-9-7(10)3-4-8(11)13-9/h3-7,10H,8-9H2,1-2H3,(H,21,22);3-4H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine?
7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine has a molecular weight of 503.01 g/mol, XLogP of 7.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine;4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,8-naphthyridine is sourced from PubChem (CID 159032503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).