(3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C16H23F3N4O4 — CID 155828715

IUPAC(3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.C2HF3O2/c1-15-14(19)13-4-3-11-12(20-13)5-6-18(11)9-10-7-16-17(2)8-10;3-2(4,5)1(6)7/h7-8,11-13H,3-6,9H2,1-2H3,(H,15,19);(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyKECRZGZOECCPPM-NLPVPVDASA-N
MW392.38 g/mol
LogP0.92
Rot. Bonds3

About (3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828715) has the molecular formula C16H23F3N4O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828715
Molecular FormulaC16H23F3N4O4
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Name(3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.C2HF3O2/c1-15-14(19)13-4-3-11-12(20-13)5-6-18(11)9-10-7-16-17(2)8-10;3-2(4,5)1(6)7/h7-8,11-13H,3-6,9H2,1-2H3,(H,15,19);(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyKECRZGZOECCPPM-NLPVPVDASA-N
XLogP0.92
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155828715) is (3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KECRZGZOECCPPM-NLPVPVDASA-N. The full InChI is InChI=1S/C14H22N4O2.C2HF3O2/c1-15-14(19)13-4-3-11-12(20-13)5-6-18(11)9-10-7-16-17(2)8-10;3-2(4,5)1(6)7/h7-8,11-13H,3-6,9H2,1-2H3,(H,15,19);(H,6,7)/t11-,12-,13-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 392.38 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).