(3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C18H25F3N6O4 — CID 155865220

IUPAC(3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2C[C@H]3CN(CCN4CCCC4)C(=O)[C@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O2.C2HF3O2/c1-19-11-17-14(18-19)16(24)22-9-12-8-21(15(23)13(12)10-22)7-6-20-4-2-3-5-20;3-2(4,5)1(6)7/h11-13H,2-10H2,1H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyVVLPNVIHMNBFAN-KZCZEQIWSA-N
MW446.43 g/mol
LogP0.07
Rot. Bonds4

About (3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155865220) has the molecular formula C18H25F3N6O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is (3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155865220
Molecular FormulaC18H25F3N6O4
Molecular Weight446.43 g/mol
Exact Mass446.19
IUPAC Name(3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2C[C@H]3CN(CCN4CCCC4)C(=O)[C@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O2.C2HF3O2/c1-19-11-17-14(18-19)16(24)22-9-12-8-21(15(23)13(12)10-22)7-6-20-4-2-3-5-20;3-2(4,5)1(6)7/h11-13H,2-10H2,1H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyVVLPNVIHMNBFAN-KZCZEQIWSA-N
XLogP0.07
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155865220) is (3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cn1cnc(C(=O)N2C[C@H]3CN(CCN4CCCC4)C(=O)[C@H]3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is VVLPNVIHMNBFAN-KZCZEQIWSA-N. The full InChI is InChI=1S/C16H24N6O2.C2HF3O2/c1-19-11-17-14(18-19)16(24)22-9-12-8-21(15(23)13(12)10-22)7-6-20-4-2-3-5-20;3-2(4,5)1(6)7/h11-13H,2-10H2,1H3;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of (3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).