6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine

C15H18ClF2N5 — CID 167404405

IUPAC6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine
SMILESCCNc1cc(C2(Cc3nncn3C)CC(F)(F)C2)cc(Cl)n1
InChIInChI=1S/C15H18ClF2N5/c1-3-19-12-5-10(4-11(16)21-12)14(7-15(17,18)8-14)6-13-22-20-9-23(13)2/h4-5,9H,3,6-8H2,1-2H3,(H,19,21)
InChIKeyIQIJTMMBPZOJRY-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.20
Rot. Bonds5

About 6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine

6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine (PubChem CID 167404405) has the molecular formula C15H18ClF2N5 and a molecular weight of 341.79 g/mol. Its IUPAC name is 6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine.

Molecular Properties

Compound Name6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine
PubChem CID167404405
Molecular FormulaC15H18ClF2N5
Molecular Weight341.79 g/mol
Exact Mass341.12
IUPAC Name6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine
SMILESCCNc1cc(C2(Cc3nncn3C)CC(F)(F)C2)cc(Cl)n1
InChIInChI=1S/C15H18ClF2N5/c1-3-19-12-5-10(4-11(16)21-12)14(7-15(17,18)8-14)6-13-22-20-9-23(13)2/h4-5,9H,3,6-8H2,1-2H3,(H,19,21)
InChIKeyIQIJTMMBPZOJRY-UHFFFAOYSA-N
XLogP3.20
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-5-(trifluoromethyl)pyridine
CID 70759789
3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 45824983
3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 71900134
N-[(4-chlorophenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyridin-2-amine
CID 75435608
3-[5-(2-Chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
CID 22744064
2-Chloro-4-[1-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 23180236
4-chloro-3-(2-chloro-6-fluorophenyl)-N-propan-2-yl-6-(1,2,4-triazol-1-yl)pyridin-2-amine
CID 59007748
4-chloro-3-(2-chloro-6-fluorophenyl)-N-propyl-6-(1,2,4-triazol-1-yl)pyridin-2-amine
CID 68578333
5-chloro-8-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine
CID 117638003
7-chloro-N-[(2R)-3-methylbutan-2-yl]-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 117750398
2,6-dichloro-4-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridine
CID 139350585
2,6-Dichloro-4-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridine
CID 139350587

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine?
The IUPAC name of 6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine (CID 167404405) is 6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine.
What is the SMILES notation for 6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine?
The canonical SMILES for 6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine is CCNc1cc(C2(Cc3nncn3C)CC(F)(F)C2)cc(Cl)n1.
What is the InChIKey of 6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine?
The InChIKey is IQIJTMMBPZOJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N5/c1-3-19-12-5-10(4-11(16)21-12)14(7-15(17,18)8-14)6-13-22-20-9-23(13)2/h4-5,9H,3,6-8H2,1-2H3,(H,19,21).
What are the key properties of 6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine?
6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine has a molecular weight of 341.79 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine is sourced from PubChem (CID 167404405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).