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

C21H26F6N4O6S — CID 155833302

IUPAC1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CNCC2OCCc3cn(CC4CCOCC4)nc32)n1
InChIInChI=1S/C17H24N4O2S.2C2HF3O2/c1-5-22-6-2-13(1)11-21-12-14-3-7-23-15(17(14)20-21)9-18-10-16-19-4-8-24-16;2*3-2(4,5)1(6)7/h4,8,12-13,15,18H,1-3,5-7,9-11H2;2*(H,6,7)
InChIKeyOAWZPEIDAJCNSD-UHFFFAOYSA-N
MW576.52 g/mol
LogP3.44
Rot. Bonds6

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

1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833302) has the molecular formula C21H26F6N4O6S and a molecular weight of 576.52 g/mol. Its IUPAC name is 1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155833302
Molecular FormulaC21H26F6N4O6S
Molecular Weight576.52 g/mol
Exact Mass576.15
IUPAC Name1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CNCC2OCCc3cn(CC4CCOCC4)nc32)n1
InChIInChI=1S/C17H24N4O2S.2C2HF3O2/c1-5-22-6-2-13(1)11-21-12-14-3-7-23-15(17(14)20-21)9-18-10-16-19-4-8-24-16;2*3-2(4,5)1(6)7/h4,8,12-13,15,18H,1-3,5-7,9-11H2;2*(H,6,7)
InChIKeyOAWZPEIDAJCNSD-UHFFFAOYSA-N
XLogP3.44
TPSA135.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.52
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(oxan-4-ylmethyl)-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 155833302) is 1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CNCC2OCCc3cn(CC4CCOCC4)nc32)n1.
What is the InChIKey of 1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OAWZPEIDAJCNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.2C2HF3O2/c1-5-22-6-2-13(1)11-21-12-14-3-7-23-15(17(14)20-21)9-18-10-16-19-4-8-24-16;2*3-2(4,5)1(6)7/h4,8,12-13,15,18H,1-3,5-7,9-11H2;2*(H,6,7).
What are the key properties of 1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).