(3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

C17H22FN5 — CID 139021076

IUPAC(3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC[C@@]12CNC[C@]1(C)CN(Cc1ccc(-n3cncn3)c(F)c1)C2
InChIInChI=1S/C17H22FN5/c1-16-7-19-8-17(16,2)10-22(9-16)6-13-3-4-15(14(18)5-13)23-12-20-11-21-23/h3-5,11-12,19H,6-10H2,1-2H3/t16-,17+
InChIKeyPWBFQKUWKWHELF-CALCHBBNSA-N
MW315.40 g/mol
LogP1.84
Rot. Bonds3

About (3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 139021076) has the molecular formula C17H22FN5 and a molecular weight of 315.40 g/mol. Its IUPAC name is (3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID139021076
Molecular FormulaC17H22FN5
Molecular Weight315.40 g/mol
Exact Mass315.19
IUPAC Name(3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC[C@@]12CNC[C@]1(C)CN(Cc1ccc(-n3cncn3)c(F)c1)C2
InChIInChI=1S/C17H22FN5/c1-16-7-19-8-17(16,2)10-22(9-16)6-13-3-4-15(14(18)5-13)23-12-20-11-21-23/h3-5,11-12,19H,6-10H2,1-2H3/t16-,17+
InChIKeyPWBFQKUWKWHELF-CALCHBBNSA-N
XLogP1.84
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
CID 117315539
4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine
CID 117340419
2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120907058
9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 75500687
3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 107235399
1-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117367826
N-[(2-fluorophenyl)methyl]-1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 47019358
1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
CID 136571443
6-(methoxymethyl)-2,2-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]morpholine
CID 154738911
(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274972
(3R)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-methylpiperidin-3-amine
CID 95582573
N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine
CID 166274985

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (CID 139021076) is (3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is C[C@@]12CNC[C@]1(C)CN(Cc1ccc(-n3cncn3)c(F)c1)C2.
What is the InChIKey of (3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is PWBFQKUWKWHELF-CALCHBBNSA-N. The full InChI is InChI=1S/C17H22FN5/c1-16-7-19-8-17(16,2)10-22(9-16)6-13-3-4-15(14(18)5-13)23-12-20-11-21-23/h3-5,11-12,19H,6-10H2,1-2H3/t16-,17+.
What are the key properties of (3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 315.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 139021076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).