(3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide

C18H19FN4O2 — CID 167927699

IUPAC(3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1ccc(-n2ccccc2=O)cc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H19FN4O2/c19-15-7-14(23-6-2-1-3-17(23)24)4-5-16(15)21-18(25)22-10-12-8-20-9-13(12)11-22/h1-7,12-13,20H,8-11H2,(H,21,25)/t12-,13+
InChIKeyNYANINSMJQIEEP-BETUJISGSA-N
MW342.37 g/mol
LogP1.66
Rot. Bonds2

About (3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide

(3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 167927699) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID167927699
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name(3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1ccc(-n2ccccc2=O)cc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H19FN4O2/c19-15-7-14(23-6-2-1-3-17(23)24)4-5-16(15)21-18(25)22-10-12-8-20-9-13(12)11-22/h1-7,12-13,20H,8-11H2,(H,21,25)/t12-,13+
InChIKeyNYANINSMJQIEEP-BETUJISGSA-N
XLogP1.66
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide with MolForge

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Related Compounds

(3aR,6aR)-N-cyclopropyl-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
CID 97507673
2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)acetamide
CID 46970002
N,2-dimethyl-3-[methyl-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]amino]propanamide
CID 75376318
(3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
CID 125231550
(3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
CID 155901074
(3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52933799
{(3R,4S)-1-[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-4-trifluoromethyl-pyrrolidin-3-ylmethyl}-carbamic acid tert-butyl ester
CID 58748306
(3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 58748340
N-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 66210843
N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 66211808
2-(3-amino-4-methylpyrrolidin-1-yl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide
CID 68646361
2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide
CID 68646392

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide (CID 167927699) is (3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(Nc1ccc(-n2ccccc2=O)cc1F)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is NYANINSMJQIEEP-BETUJISGSA-N. The full InChI is InChI=1S/C18H19FN4O2/c19-15-7-14(23-6-2-1-3-17(23)24)4-5-16(15)21-18(25)22-10-12-8-20-9-13(12)11-22/h1-7,12-13,20H,8-11H2,(H,21,25)/t12-,13+.
What are the key properties of (3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 342.37 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 167927699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).