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

C15H19F2N5 — CID 175776824

IUPAC4-[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)ccn1
InChIInChI=1S/C15H19F2N5/c1-3-18-12-6-11(4-5-19-12)14(8-15(16,17)9-14)7-13-21-20-10-22(13)2/h4-6,10H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyAGCGNFKBPNQKPX-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.55
Rot. Bonds5

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

4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine (PubChem CID 175776824) has the molecular formula C15H19F2N5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine.

Molecular Properties

Compound Name4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine
PubChem CID175776824
Molecular FormulaC15H19F2N5
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name4-[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)ccn1
InChIInChI=1S/C15H19F2N5/c1-3-18-12-6-11(4-5-19-12)14(8-15(16,17)9-14)7-13-21-20-10-22(13)2/h4-6,10H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyAGCGNFKBPNQKPX-UHFFFAOYSA-N
XLogP2.55
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine?
The IUPAC name of 4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine (CID 175776824) is 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 4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine?
The canonical SMILES for 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)ccn1.
What is the InChIKey of 4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine?
The InChIKey is AGCGNFKBPNQKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5/c1-3-18-12-6-11(4-5-19-12)14(8-15(16,17)9-14)7-13-21-20-10-22(13)2/h4-6,10H,3,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine?
4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine has a molecular weight of 307.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-N-ethylpyridin-2-amine is sourced from PubChem (CID 175776824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).