(3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

C18H19F3N6O4 — CID 155865335

IUPAC(3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2ccncc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c1-20-10-18-15(19-20)16(24)21-7-4-12-13(21)8-14(23)22(12)9-11-2-5-17-6-3-11;3-2(4,5)1(6)7/h2-3,5-6,10,12-13H,4,7-9H2,1H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyKISHISTVLRQDPN-KZCZEQIWSA-N
MW440.38 g/mol
LogP0.86
Rot. Bonds3

About (3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155865335) has the molecular formula C18H19F3N6O4 and a molecular weight of 440.38 g/mol. Its IUPAC name is (3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155865335
Molecular FormulaC18H19F3N6O4
Molecular Weight440.38 g/mol
Exact Mass440.14
IUPAC Name(3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2ccncc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c1-20-10-18-15(19-20)16(24)21-7-4-12-13(21)8-14(23)22(12)9-11-2-5-17-6-3-11;3-2(4,5)1(6)7/h2-3,5-6,10,12-13H,4,7-9H2,1H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyKISHISTVLRQDPN-KZCZEQIWSA-N
XLogP0.86
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155853764
(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155863139
(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378431
(3aS,7aS)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155862590
(3aR,6aS)-1-(6-methylpyridine-2-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124813072
(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386371
(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155864491
4-[(3aR,6aS)-5-oxo-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzonitrile
CID 97386372
(3aR,6aS)-1-(3-methylfuran-2-carbonyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155856201
cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid
CID 155864754
1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155863231
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124806845

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155865335) is (3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is Cn1cnc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2ccncc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is KISHISTVLRQDPN-KZCZEQIWSA-N. The full InChI is InChI=1S/C16H18N6O2.C2HF3O2/c1-20-10-18-15(19-20)16(24)21-7-4-12-13(21)8-14(23)22(12)9-11-2-5-17-6-3-11;3-2(4,5)1(6)7/h2-3,5-6,10,12-13H,4,7-9H2,1H3;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of (3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 440.38 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(1-methyl-1,2,4-triazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).