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

C18H25F6N3O6 — CID 118745791

IUPACN-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc2c(n1)C(CNCC1CCOCC1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2.2C2HF3O2/c1-17-10-12-4-7-19-13(14(12)16-17)9-15-8-11-2-5-18-6-3-11;2*3-2(4,5)1(6)7/h10-11,13,15H,2-9H2,1H3;2*(H,6,7)
InChIKeyNMDGUHUWMIKCDG-UHFFFAOYSA-N
MW493.40 g/mol
LogP2.32
Rot. Bonds4

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

N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745791) has the molecular formula C18H25F6N3O6 and a molecular weight of 493.40 g/mol. Its IUPAC name is N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745791
Molecular FormulaC18H25F6N3O6
Molecular Weight493.40 g/mol
Exact Mass493.16
IUPAC NameN-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc2c(n1)C(CNCC1CCOCC1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2.2C2HF3O2/c1-17-10-12-4-7-19-13(14(12)16-17)9-15-8-11-2-5-18-6-3-11;2*3-2(4,5)1(6)7/h10-11,13,15H,2-9H2,1H3;2*(H,6,7)
InChIKeyNMDGUHUWMIKCDG-UHFFFAOYSA-N
XLogP2.32
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 118745791) is N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is Cn1cc2c(n1)C(CNCC1CCOCC1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NMDGUHUWMIKCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2.2C2HF3O2/c1-17-10-12-4-7-19-13(14(12)16-17)9-15-8-11-2-5-18-6-3-11;2*3-2(4,5)1(6)7/h10-11,13,15H,2-9H2,1H3;2*(H,6,7).
What are the key properties of N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 493.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-(oxan-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).