(3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid

C20H23F3N6O5 — CID 155851014

IUPAC(3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncccc1NC(=O)[C@@H]1COC[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O3.C2HF3O2/c1-11-15(4-3-5-19-11)21-17(25)14-9-27-8-12-6-24(7-13(12)14)18(26)16-20-10-23(2)22-16;3-2(4,5)1(6)7/h3-5,10,12-14H,6-9H2,1-2H3,(H,21,25);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyBWCLXSPCDSMVCP-MBLYYGPHSA-N
MW484.44 g/mol
LogP1.13
Rot. Bonds3

About (3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid

(3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155851014) has the molecular formula C20H23F3N6O5 and a molecular weight of 484.44 g/mol. Its IUPAC name is (3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155851014
Molecular FormulaC20H23F3N6O5
Molecular Weight484.44 g/mol
Exact Mass484.17
IUPAC Name(3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncccc1NC(=O)[C@@H]1COC[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O3.C2HF3O2/c1-11-15(4-3-5-19-11)21-17(25)14-9-27-8-12-6-24(7-13(12)14)18(26)16-20-10-23(2)22-16;3-2(4,5)1(6)7/h3-5,10,12-14H,6-9H2,1-2H3,(H,21,25);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyBWCLXSPCDSMVCP-MBLYYGPHSA-N
XLogP1.13
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 155851014) is (3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid is Cc1ncccc1NC(=O)[C@@H]1COC[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BWCLXSPCDSMVCP-MBLYYGPHSA-N. The full InChI is InChI=1S/C18H22N6O3.C2HF3O2/c1-11-15(4-3-5-19-11)21-17(25)14-9-27-8-12-6-24(7-13(12)14)18(26)16-20-10-23(2)22-16;3-2(4,5)1(6)7/h3-5,10,12-14H,6-9H2,1-2H3,(H,21,25);(H,6,7)/t12-,13-,14-;/m1./s1.
What are the key properties of (3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 484.44 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-N-(2-methyl-3-pyridinyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).