(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C18H21F3N4O3S — CID 155838209

IUPAC(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@H]3CN(c4cnn(C)c4)C(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-11-3-4-14(22-11)9-19-6-12-7-20(16(21)15(12)10-19)13-5-17-18(2)8-13;3-2(4,5)1(6)7/h3-5,8,12,15H,6-7,9-10H2,1-2H3;(H,6,7)/t12-,15-;/m0./s1
InChIKeyOLXSYOPNMRZKBX-NXCSSKFKSA-N
MW430.45 g/mol
LogP2.52
Rot. Bonds3

About (3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155838209) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is (3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155838209
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@H]3CN(c4cnn(C)c4)C(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-11-3-4-14(22-11)9-19-6-12-7-20(16(21)15(12)10-19)13-5-17-18(2)8-13;3-2(4,5)1(6)7/h3-5,8,12,15H,6-7,9-10H2,1-2H3;(H,6,7)/t12-,15-;/m0./s1
InChIKeyOLXSYOPNMRZKBX-NXCSSKFKSA-N
XLogP2.52
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155842216
(3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124818082
(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376749
(3aS,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124812971
(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021897
2-[(5-methylthiophen-2-yl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 118751137
(3aS,7aS)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 171697296
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155841069
5-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171690003
5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131644283
(2R,3aR,6aR)-N,1-dimethyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155863505
(3aR,6aS)-5-phenyl-2-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155862992

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155838209) is (3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-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,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@H]3CN(c4cnn(C)c4)C(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is OLXSYOPNMRZKBX-NXCSSKFKSA-N. The full InChI is InChI=1S/C16H20N4OS.C2HF3O2/c1-11-3-4-14(22-11)9-19-6-12-7-20(16(21)15(12)10-19)13-5-17-18(2)8-13;3-2(4,5)1(6)7/h3-5,8,12,15H,6-7,9-10H2,1-2H3;(H,6,7)/t12-,15-;/m0./s1.
What are the key properties of (3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 430.45 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).