[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone

C21H22F2N2O — CID 92608310

IUPAC[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone
SMILESCN1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O/c1-24-11-3-6-19-20(24)18(14-7-9-16(22)10-8-14)13-25(19)21(26)15-4-2-5-17(23)12-15/h2,4-5,7-10,12,18-20H,3,6,11,13H2,1H3/t18-,19-,20-/m1/s1
InChIKeyNFRSWKFFTTYWDP-VAMGGRTRSA-N
MW356.42 g/mol
LogP3.67
Rot. Bonds2

About [(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone

[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 92608310) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is [(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone
PubChem CID92608310
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone
SMILESCN1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O/c1-24-11-3-6-19-20(24)18(14-7-9-16(22)10-8-14)13-25(19)21(26)15-4-2-5-17(23)12-15/h2,4-5,7-10,12,18-20H,3,6,11,13H2,1H3/t18-,19-,20-/m1/s1
InChIKeyNFRSWKFFTTYWDP-VAMGGRTRSA-N
XLogP3.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone (CID 92608310) is [(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone is CN1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)c1cccc(F)c1.
What is the InChIKey of [(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is NFRSWKFFTTYWDP-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H22F2N2O/c1-24-11-3-6-19-20(24)18(14-7-9-16(22)10-8-14)13-25(19)21(26)15-4-2-5-17(23)12-15/h2,4-5,7-10,12,18-20H,3,6,11,13H2,1H3/t18-,19-,20-/m1/s1.
What are the key properties of [(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone?
[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 356.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 92608310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).