1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol

C15H19ClFN5O — CID 175947766

IUPAC1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol
SMILESCC(O)Nc1cc(C2(C(F)c3nncn3C)CCC2)cc(Cl)n1
InChIInChI=1S/C15H19ClFN5O/c1-9(23)19-12-7-10(6-11(16)20-12)15(4-3-5-15)13(17)14-21-18-8-22(14)2/h6-9,13,23H,3-5H2,1-2H3,(H,19,20)
InChIKeyICKBVRFUUOXTBJ-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.75
Rot. Bonds5

About 1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol

1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol (PubChem CID 175947766) has the molecular formula C15H19ClFN5O and a molecular weight of 339.80 g/mol. Its IUPAC name is 1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol
PubChem CID175947766
Molecular FormulaC15H19ClFN5O
Molecular Weight339.80 g/mol
Exact Mass339.13
IUPAC Name1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol
SMILESCC(O)Nc1cc(C2(C(F)c3nncn3C)CCC2)cc(Cl)n1
InChIInChI=1S/C15H19ClFN5O/c1-9(23)19-12-7-10(6-11(16)20-12)15(4-3-5-15)13(17)14-21-18-8-22(14)2/h6-9,13,23H,3-5H2,1-2H3,(H,19,20)
InChIKeyICKBVRFUUOXTBJ-UHFFFAOYSA-N
XLogP2.75
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol
CID 129558779
2,6-Dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine
CID 164869074
2-[[6-Chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol
CID 164869153
[1-(2,6-Dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
CID 164869354
2,6-Dichloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine
CID 167404244
6-chloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine
CID 167404405
6-chloro-N-ethyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine
CID 167421090
2,6-Dichloro-4-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine
CID 168262880
2,6-Dichloro-4-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridine
CID 171854196
2-Chloro-4-[3,3-difluoro-1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine
CID 172234453
4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine
CID 175776824
6-chloro-N-(3,3-difluorocyclobutyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]pyridin-2-amine
CID 176148580

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol?
The IUPAC name of 1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol (CID 175947766) is 1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for 1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol is CC(O)Nc1cc(C2(C(F)c3nncn3C)CCC2)cc(Cl)n1.
What is the InChIKey of 1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol?
The InChIKey is ICKBVRFUUOXTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN5O/c1-9(23)19-12-7-10(6-11(16)20-12)15(4-3-5-15)13(17)14-21-18-8-22(14)2/h6-9,13,23H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol?
1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol has a molecular weight of 339.80 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-4-[1-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 175947766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).