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

C18H28F2N6O — CID 167572247

IUPAC7-[[2-(1,1-difluoroethyl)piperidin-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(CC3CCNC(C(C)(F)F)C3)n2n1
InChIInChI=1S/C18H28F2N6O/c1-4-5-11(2)27-17-24-15(21)16-23-10-13(26(16)25-17)8-12-6-7-22-14(9-12)18(3,19)20/h10-12,14,22H,4-9H2,1-3H3,(H2,21,24,25)/t11-,12?,14?/m0/s1
InChIKeyPWAOKLZYOAUQKB-DCBWTQNWSA-N
MW382.46 g/mol
LogP2.84
Rot. Bonds7

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

7-[[2-(1,1-difluoroethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 167572247) has the molecular formula C18H28F2N6O and a molecular weight of 382.46 g/mol. Its IUPAC name is 7-[[2-(1,1-difluoroethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[[2-(1,1-difluoroethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID167572247
Molecular FormulaC18H28F2N6O
Molecular Weight382.46 g/mol
Exact Mass382.23
IUPAC Name7-[[2-(1,1-difluoroethyl)piperidin-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(CC3CCNC(C(C)(F)F)C3)n2n1
InChIInChI=1S/C18H28F2N6O/c1-4-5-11(2)27-17-24-15(21)16-23-10-13(26(16)25-17)8-12-6-7-22-14(9-12)18(3,19)20/h10-12,14,22H,4-9H2,1-3H3,(H2,21,24,25)/t11-,12?,14?/m0/s1
InChIKeyPWAOKLZYOAUQKB-DCBWTQNWSA-N
XLogP2.84
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(1,1-difluoroethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[[2-(1,1-difluoroethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine (CID 167572247) is 7-[[2-(1,1-difluoroethyl)piperidin-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-[[2-(1,1-difluoroethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[[2-(1,1-difluoroethyl)piperidin-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(CC3CCNC(C(C)(F)F)C3)n2n1.
What is the InChIKey of 7-[[2-(1,1-difluoroethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is PWAOKLZYOAUQKB-DCBWTQNWSA-N. The full InChI is InChI=1S/C18H28F2N6O/c1-4-5-11(2)27-17-24-15(21)16-23-10-13(26(16)25-17)8-12-6-7-22-14(9-12)18(3,19)20/h10-12,14,22H,4-9H2,1-3H3,(H2,21,24,25)/t11-,12?,14?/m0/s1.
What are the key properties of 7-[[2-(1,1-difluoroethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine?
7-[[2-(1,1-difluoroethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 382.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(1,1-difluoroethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 167572247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).