N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C20H29F3N4O5 — CID 127021544

IUPACN-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)NC[C@H]2OC[C@@H]3CCN(C4CCOCC4)C[C@@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-21-10-14(8-20-21)18(23)19-9-17-16-11-22(5-2-13(16)12-25-17)15-3-6-24-7-4-15;3-2(4,5)1(6)7/h8,10,13,15-17H,2-7,9,11-12H2,1H3,(H,19,23);(H,6,7)/t13-,16-,17+;/m0./s1
InChIKeyWVTFUAWCUSMPOM-CUCMGDCCSA-N
MW462.47 g/mol
LogP1.30
Rot. Bonds4

About N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021544) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021544
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC NameN-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)NC[C@H]2OC[C@@H]3CCN(C4CCOCC4)C[C@@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-21-10-14(8-20-21)18(23)19-9-17-16-11-22(5-2-13(16)12-25-17)15-3-6-24-7-4-15;3-2(4,5)1(6)7/h8,10,13,15-17H,2-7,9,11-12H2,1H3,(H,19,23);(H,6,7)/t13-,16-,17+;/m0./s1
InChIKeyWVTFUAWCUSMPOM-CUCMGDCCSA-N
XLogP1.30
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127021544) is N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CCN(C4CCOCC4)C[C@@H]32)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WVTFUAWCUSMPOM-CUCMGDCCSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-21-10-14(8-20-21)18(23)19-9-17-16-11-22(5-2-13(16)12-25-17)15-3-6-24-7-4-15;3-2(4,5)1(6)7/h8,10,13,15-17H,2-7,9,11-12H2,1H3,(H,19,23);(H,6,7)/t13-,16-,17+;/m0./s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).