2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide

C26H31FN4O3 — CID 110076482

IUPAC2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCC(=O)N[C@@]12CCN(CC(=O)Nc3ccc(C)c(F)c3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2
InChIInChI=1S/C26H31FN4O3/c1-17-9-10-21(13-23(17)27)28-24(34)15-30-12-11-26(29-18(2)32)16-31(19(3)33)25(22(26)14-30)20-7-5-4-6-8-20/h4-10,13,22,25H,11-12,14-16H2,1-3H3,(H,28,34)(H,29,32)/t22-,25-,26-/m1/s1
InChIKeyWMOQDUGEEVHBFE-DNRSQYFGSA-N
MW466.56 g/mol
LogP2.87
Rot. Bonds5

About 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 110076482) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID110076482
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCC(=O)N[C@@]12CCN(CC(=O)Nc3ccc(C)c(F)c3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2
InChIInChI=1S/C26H31FN4O3/c1-17-9-10-21(13-23(17)27)28-24(34)15-30-12-11-26(29-18(2)32)16-31(19(3)33)25(22(26)14-30)20-7-5-4-6-8-20/h4-10,13,22,25H,11-12,14-16H2,1-3H3,(H,28,34)(H,29,32)/t22-,25-,26-/m1/s1
InChIKeyWMOQDUGEEVHBFE-DNRSQYFGSA-N
XLogP2.87
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-phenoxyethyl)acetamide
CID 129454176
N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 110137933
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide;hydrochloride
CID 120759742
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 120772306
N-(3-fluoro-4-methylphenyl)-2-[(5R,6S)-6-phenylmethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide
CID 124988131
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide;hydrochloride
CID 119933635
(3aS,6aR)-2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680239
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9435782
(3R)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 9306042
methyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742544
N-(3-fluoro-4-methylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909742

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 110076482) is 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide is CC(=O)N[C@@]12CCN(CC(=O)Nc3ccc(C)c(F)c3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2.
What is the InChIKey of 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is WMOQDUGEEVHBFE-DNRSQYFGSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-17-9-10-21(13-23(17)27)28-24(34)15-30-12-11-26(29-18(2)32)16-31(19(3)33)25(22(26)14-30)20-7-5-4-6-8-20/h4-10,13,22,25H,11-12,14-16H2,1-3H3,(H,28,34)(H,29,32)/t22-,25-,26-/m1/s1.
What are the key properties of 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 466.56 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,7aS)-7a-acetamido-2-acetyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 110076482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).