7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine

C16H24F2N6O — CID 155777755

IUPAC7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC[C@H](C)Oc1nc(N)c2ncc(CC3CCNCC3(F)F)n2n1
InChIInChI=1S/C16H24F2N6O/c1-3-4-10(2)25-15-22-13(19)14-21-8-12(24(14)23-15)7-11-5-6-20-9-16(11,17)18/h8,10-11,20H,3-7,9H2,1-2H3,(H2,19,22,23)/t10-,11?/m0/s1
InChIKeyNXUVCASHNRLFTR-VUWPPUDQSA-N
MW354.41 g/mol
LogP2.06
Rot. Bonds6

About 7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine

7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 155777755) has the molecular formula C16H24F2N6O and a molecular weight of 354.41 g/mol. Its IUPAC name is 7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID155777755
Molecular FormulaC16H24F2N6O
Molecular Weight354.41 g/mol
Exact Mass354.20
IUPAC Name7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC[C@H](C)Oc1nc(N)c2ncc(CC3CCNCC3(F)F)n2n1
InChIInChI=1S/C16H24F2N6O/c1-3-4-10(2)25-15-22-13(19)14-21-8-12(24(14)23-15)7-11-5-6-20-9-16(11,17)18/h8,10-11,20H,3-7,9H2,1-2H3,(H2,19,22,23)/t10-,11?/m0/s1
InChIKeyNXUVCASHNRLFTR-VUWPPUDQSA-N
XLogP2.06
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine (CID 155777755) is 7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine is CCC[C@H](C)Oc1nc(N)c2ncc(CC3CCNCC3(F)F)n2n1.
What is the InChIKey of 7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is NXUVCASHNRLFTR-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H24F2N6O/c1-3-4-10(2)25-15-22-13(19)14-21-8-12(24(14)23-15)7-11-5-6-20-9-16(11,17)18/h8,10-11,20H,3-7,9H2,1-2H3,(H2,19,22,23)/t10-,11?/m0/s1.
What are the key properties of 7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 354.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 155777755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).