1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone

C23H25ClF2N2O2 — CID 155984734

IUPAC1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClF2N2O2/c1-30-14-23(29)27-9-8-22-20(13-27)19(18-7-6-17(25)10-21(18)26)12-28(22)11-15-2-4-16(24)5-3-15/h2-7,10,19-20,22H,8-9,11-14H2,1H3/t19-,20-,22-/m1/s1
InChIKeyUNNOKHWTFFCFNJ-KCZVDYSFSA-N
MW434.91 g/mol
LogP4.08
Rot. Bonds5

About 1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone

1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone (PubChem CID 155984734) has the molecular formula C23H25ClF2N2O2 and a molecular weight of 434.91 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
PubChem CID155984734
Molecular FormulaC23H25ClF2N2O2
Molecular Weight434.91 g/mol
Exact Mass434.16
IUPAC Name1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClF2N2O2/c1-30-14-23(29)27-9-8-22-20(13-27)19(18-7-6-17(25)10-21(18)26)12-28(22)11-15-2-4-16(24)5-3-15/h2-7,10,19-20,22H,8-9,11-14H2,1H3/t19-,20-,22-/m1/s1
InChIKeyUNNOKHWTFFCFNJ-KCZVDYSFSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone (CID 155984734) is 1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The InChIKey is UNNOKHWTFFCFNJ-KCZVDYSFSA-N. The full InChI is InChI=1S/C23H25ClF2N2O2/c1-30-14-23(29)27-9-8-22-20(13-27)19(18-7-6-17(25)10-21(18)26)12-28(22)11-15-2-4-16(24)5-3-15/h2-7,10,19-20,22H,8-9,11-14H2,1H3/t19-,20-,22-/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone has a molecular weight of 434.91 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 155984734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).