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

C24H28F2N2O3 — CID 155984736

IUPAC1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-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(OC)cc1
InChIInChI=1S/C24H28F2N2O3/c1-30-15-24(29)27-10-9-23-21(14-27)20(19-8-5-17(25)11-22(19)26)13-28(23)12-16-3-6-18(31-2)7-4-16/h3-8,11,20-21,23H,9-10,12-15H2,1-2H3/t20-,21-,23-/m1/s1
InChIKeyOGKRLYNUBDRNHD-MQSCRBSSSA-N
MW430.50 g/mol
LogP3.44
Rot. Bonds6

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

1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone (PubChem CID 155984736) has the molecular formula C24H28F2N2O3 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
PubChem CID155984736
Molecular FormulaC24H28F2N2O3
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-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(OC)cc1
InChIInChI=1S/C24H28F2N2O3/c1-30-15-24(29)27-10-9-23-21(14-27)20(19-8-5-17(25)11-22(19)26)13-28(23)12-16-3-6-18(31-2)7-4-16/h3-8,11,20-21,23H,9-10,12-15H2,1-2H3/t20-,21-,23-/m1/s1
InChIKeyOGKRLYNUBDRNHD-MQSCRBSSSA-N
XLogP3.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 155984729
1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(4-ethylphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 110088994
1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 155984746
1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-aminoethanone
CID 110091740
1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 110141868
1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone
CID 129455858
1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone
CID 110142158
1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 129455682
2-(2,4-difluorophenoxy)-1-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 72912911
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
CID 90631676
2-methoxy-1-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43747536

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-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)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone (CID 155984736) is 1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-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)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-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)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-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(OC)cc1.
What is the InChIKey of 1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The InChIKey is OGKRLYNUBDRNHD-MQSCRBSSSA-N. The full InChI is InChI=1S/C24H28F2N2O3/c1-30-15-24(29)27-10-9-23-21(14-27)20(19-8-5-17(25)11-22(19)26)13-28(23)12-16-3-6-18(31-2)7-4-16/h3-8,11,20-21,23H,9-10,12-15H2,1-2H3/t20-,21-,23-/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone has a molecular weight of 430.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 155984736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).