[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone

C25H29FN2O — CID 155999323

IUPAC[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone
SMILESCC1(C)C[C@@H]2CN(C(=O)C3(c4ccccc4)CC3)CC[C@@H]2N1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O/c1-24(2)16-18-17-27(23(29)25(13-14-25)19-6-4-3-5-7-19)15-12-22(18)28(24)21-10-8-20(26)9-11-21/h3-11,18,22H,12-17H2,1-2H3/t18-,22+/m1/s1
InChIKeyLUFIVWAEXSSGID-GCJKJVERSA-N
MW392.52 g/mol
LogP4.76
Rot. Bonds3

About [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone

[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 155999323) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone
PubChem CID155999323
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone
SMILESCC1(C)C[C@@H]2CN(C(=O)C3(c4ccccc4)CC3)CC[C@@H]2N1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O/c1-24(2)16-18-17-27(23(29)25(13-14-25)19-6-4-3-5-7-19)15-12-22(18)28(24)21-10-8-20(26)9-11-21/h3-11,18,22H,12-17H2,1-2H3/t18-,22+/m1/s1
InChIKeyLUFIVWAEXSSGID-GCJKJVERSA-N
XLogP4.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone 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 [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone (CID 155999323) is [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone is CC1(C)C[C@@H]2CN(C(=O)C3(c4ccccc4)CC3)CC[C@@H]2N1c1ccc(F)cc1.
What is the InChIKey of [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is LUFIVWAEXSSGID-GCJKJVERSA-N. The full InChI is InChI=1S/C25H29FN2O/c1-24(2)16-18-17-27(23(29)25(13-14-25)19-6-4-3-5-7-19)15-12-22(18)28(24)21-10-8-20(26)9-11-21/h3-11,18,22H,12-17H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone?
[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 392.52 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 155999323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).