N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid

C20H30F3N3O5 — CID 118742968

IUPACN-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1c2c(nn1CC1CCOCC1)C(CNC1CCOCC1)OCC2
InChIInChI=1S/C18H29N3O3.C2HF3O2/c1-6-22-7-2-14(1)12-21-13-15-3-10-24-17(18(15)20-21)11-19-16-4-8-23-9-5-16;3-2(4,5)1(6)7/h13-14,16-17,19H,1-12H2;(H,6,7)
InChIKeyVWZXZSDGDLLLLN-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.33
Rot. Bonds5

About N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid

N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 118742968) has the molecular formula C20H30F3N3O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
PubChem CID118742968
Molecular FormulaC20H30F3N3O5
Molecular Weight449.47 g/mol
Exact Mass449.21
IUPAC NameN-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1c2c(nn1CC1CCOCC1)C(CNC1CCOCC1)OCC2
InChIInChI=1S/C18H29N3O3.C2HF3O2/c1-6-22-7-2-14(1)12-21-13-15-3-10-24-17(18(15)20-21)11-19-16-4-8-23-9-5-16;3-2(4,5)1(6)7/h13-14,16-17,19H,1-12H2;(H,6,7)
InChIKeyVWZXZSDGDLLLLN-UHFFFAOYSA-N
XLogP2.33
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid (CID 118742968) is N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1c2c(nn1CC1CCOCC1)C(CNC1CCOCC1)OCC2.
What is the InChIKey of N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VWZXZSDGDLLLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.C2HF3O2/c1-6-22-7-2-14(1)12-21-13-15-3-10-24-17(18(15)20-21)11-19-16-4-8-23-9-5-16;3-2(4,5)1(6)7/h13-14,16-17,19H,1-12H2;(H,6,7).
What are the key properties of N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 449.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).