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

C18H21F3N4O3S — CID 155823949

IUPAC(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CC(=O)N3c2cnn(C)c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-11-3-4-13(22-11)10-19-6-5-14-15(19)7-16(21)20(14)12-8-17-18(2)9-12;3-2(4,5)1(6)7/h3-4,8-9,14-15H,5-7,10H2,1-2H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyRZCKHRRFYHIZQK-LDXVYITESA-N
MW430.45 g/mol
LogP2.80
Rot. Bonds3

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

(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155823949) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155823949
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CC(=O)N3c2cnn(C)c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-11-3-4-13(22-11)10-19-6-5-14-15(19)7-16(21)20(14)12-8-17-18(2)9-12;3-2(4,5)1(6)7/h3-4,8-9,14-15H,5-7,10H2,1-2H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyRZCKHRRFYHIZQK-LDXVYITESA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155823949) is (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC[C@H]3[C@H]2CC(=O)N3c2cnn(C)c2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is RZCKHRRFYHIZQK-LDXVYITESA-N. The full InChI is InChI=1S/C16H20N4OS.C2HF3O2/c1-11-3-4-13(22-11)10-19-6-5-14-15(19)7-16(21)20(14)12-8-17-18(2)9-12;3-2(4,5)1(6)7/h3-4,8-9,14-15H,5-7,10H2,1-2H3;(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 430.45 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).