1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)

C24H23F9N4O7S — CID 155824610

IUPAC1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Cn2cc3c(n2)C(CNCc2cccs2)OCC3)nc1
InChIInChI=1S/C18H20N4OS.3C2HF3O2/c1-2-7-20-15(4-1)13-22-12-14-6-8-23-17(18(14)21-22)11-19-10-16-5-3-9-24-16;3*3-2(4,5)1(6)7/h1-5,7,9,12,17,19H,6,8,10-11,13H2;3*(H,6,7)
InChIKeySIHAEGJJQLSJLL-UHFFFAOYSA-N
MW682.52 g/mol
LogP4.69
Rot. Bonds6

About 1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)

1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155824610) has the molecular formula C24H23F9N4O7S and a molecular weight of 682.52 g/mol. Its IUPAC name is 1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155824610
Molecular FormulaC24H23F9N4O7S
Molecular Weight682.52 g/mol
Exact Mass682.11
IUPAC Name1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Cn2cc3c(n2)C(CNCc2cccs2)OCC3)nc1
InChIInChI=1S/C18H20N4OS.3C2HF3O2/c1-2-7-20-15(4-1)13-22-12-14-6-8-23-17(18(14)21-22)11-19-10-16-5-3-9-24-16;3*3-2(4,5)1(6)7/h1-5,7,9,12,17,19H,6,8,10-11,13H2;3*(H,6,7)
InChIKeySIHAEGJJQLSJLL-UHFFFAOYSA-N
XLogP4.69
TPSA163.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.52
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743000
1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 118743263
1-methyl-5-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745873
1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118745894
3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746028
1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746272
N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]cyclopropanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 118746291
1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747136
1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(pyridin-4-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747251
14-[(2-Thiophen-2-ylethylamino)methyl]-13-oxa-5,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10-pentaen-12-one;2,2,2-trifluoroacetic acid
CID 69896704
1-methyl-7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155824607
1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 155824624

Frequently Asked Questions

What is the IUPAC name of 1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid) (CID 155824610) is 1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Cn2cc3c(n2)C(CNCc2cccs2)OCC3)nc1.
What is the InChIKey of 1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is SIHAEGJJQLSJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS.3C2HF3O2/c1-2-7-20-15(4-1)13-22-12-14-6-8-23-17(18(14)21-22)11-19-10-16-5-3-9-24-16;3*3-2(4,5)1(6)7/h1-5,7,9,12,17,19H,6,8,10-11,13H2;3*(H,6,7).
What are the key properties of 1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)?
1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 682.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).