(3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C18H25F2N3O2S — CID 125216632

IUPAC(3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1cc(N2C[C@]3(F)CN(C(=O)CN(C)C(C)C)C[C@]3(F)C2=O)c(C)s1
InChIInChI=1S/C18H25F2N3O2S/c1-11(2)21(5)7-15(24)22-8-17(19)9-23(16(25)18(17,20)10-22)14-6-12(3)26-13(14)4/h6,11H,7-10H2,1-5H3/t17-,18+/m1/s1
InChIKeyCNKZGRPMGAGDGP-MSOLQXFVSA-N
MW385.48 g/mol
LogP2.31
Rot. Bonds4

About (3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 125216632) has the molecular formula C18H25F2N3O2S and a molecular weight of 385.48 g/mol. Its IUPAC name is (3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID125216632
Molecular FormulaC18H25F2N3O2S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Name(3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1cc(N2C[C@]3(F)CN(C(=O)CN(C)C(C)C)C[C@]3(F)C2=O)c(C)s1
InChIInChI=1S/C18H25F2N3O2S/c1-11(2)21(5)7-15(24)22-8-17(19)9-23(16(25)18(17,20)10-22)14-6-12(3)26-13(14)4/h6,11H,7-10H2,1-5H3/t17-,18+/m1/s1
InChIKeyCNKZGRPMGAGDGP-MSOLQXFVSA-N
XLogP2.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 125216632) is (3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1cc(N2C[C@]3(F)CN(C(=O)CN(C)C(C)C)C[C@]3(F)C2=O)c(C)s1.
What is the InChIKey of (3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is CNKZGRPMGAGDGP-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H25F2N3O2S/c1-11(2)21(5)7-15(24)22-8-17(19)9-23(16(25)18(17,20)10-22)14-6-12(3)26-13(14)4/h6,11H,7-10H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of (3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 385.48 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 125216632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).