N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C18H25F3N4O4 — CID 155842375

About N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155842375) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155842375
• Molecular Formula: C18H25F3N4O4
• Molecular Weight: 418.42 g/mol
• Exact Mass: 418.18
• IUPAC Name: N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(C(=O)N[C@H]2CN(CC3CC3)[C@@H]3CCCO[C@H]23)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H24N4O2.C2HF3O2/c1-19-9-12(7-17-19)16(21)18-13-10-20(8-11-4-5-11)14-3-2-6-22-15(13)14;3-2(4,5)1(6)7/h7,9,11,13-15H,2-6,8,10H2,1H3,(H,18,21);(H,6,7)/t13-,14+,15+;/m0./s1
• InChIKey: UMVHCRRJQKONHH-ONAKXNSWSA-N
• XLogP: 1.42
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155842375) is N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(C(=O)N[C@H]2CN(CC3CC3)[C@@H]3CCCO[C@H]23)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is UMVHCRRJQKONHH-ONAKXNSWSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-19-9-12(7-17-19)16(21)18-13-10-20(8-11-4-5-11)14-3-2-6-22-15(13)14;3-2(4,5)1(6)7/h7,9,11,13-15H,2-6,8,10H2,1H3,(H,18,21);(H,6,7)/t13-,14+,15+;/m0./s1.

What are the key properties of N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).