(3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

C19H23FN6O2 — CID 163319546

IUPAC(3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESO=C(CCn1cnnc1)N1CC[C@H]2[C@@H]1CCN2C(=O)NCc1cccc(F)c1
InChIInChI=1S/C19H23FN6O2/c20-15-3-1-2-14(10-15)11-21-19(28)26-9-5-16-17(26)4-8-25(16)18(27)6-7-24-12-22-23-13-24/h1-3,10,12-13,16-17H,4-9,11H2,(H,21,28)/t16-,17-/m0/s1
InChIKeyMSHYGLKBBAXYQV-IRXDYDNUSA-N
MW386.43 g/mol
LogP1.39
Rot. Bonds5

About (3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

(3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (PubChem CID 163319546) has the molecular formula C19H23FN6O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is (3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
PubChem CID163319546
Molecular FormulaC19H23FN6O2
Molecular Weight386.43 g/mol
Exact Mass386.19
IUPAC Name(3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESO=C(CCn1cnnc1)N1CC[C@H]2[C@@H]1CCN2C(=O)NCc1cccc(F)c1
InChIInChI=1S/C19H23FN6O2/c20-15-3-1-2-14(10-15)11-21-19(28)26-9-5-16-17(26)4-8-25(16)18(27)6-7-24-12-22-23-13-24/h1-3,10,12-13,16-17H,4-9,11H2,(H,21,28)/t16-,17-/m0/s1
InChIKeyMSHYGLKBBAXYQV-IRXDYDNUSA-N
XLogP1.39
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide 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-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 134074411
N-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 108898597
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832353
2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 61196137
N-[(3-fluorophenyl)methyl]-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carboxamide
CID 121019592
1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530956
2-(3-fluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129427864
N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 47161044
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The IUPAC name of (3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (CID 163319546) is (3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The canonical SMILES for (3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is O=C(CCn1cnnc1)N1CC[C@H]2[C@@H]1CCN2C(=O)NCc1cccc(F)c1.
What is the InChIKey of (3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The InChIKey is MSHYGLKBBAXYQV-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H23FN6O2/c20-15-3-1-2-14(10-15)11-21-19(28)26-9-5-16-17(26)4-8-25(16)18(27)6-7-24-12-22-23-13-24/h1-3,10,12-13,16-17H,4-9,11H2,(H,21,28)/t16-,17-/m0/s1.
What are the key properties of (3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
(3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-[(3-fluorophenyl)methyl]-1-[3-(1,2,4-triazol-4-yl)propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is sourced from PubChem (CID 163319546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).