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

C23H31FN4O — CID 155999392

IUPAC1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone
SMILESCC(C)c1nccn1CC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C23H31FN4O/c1-16(2)22-25-10-12-27(22)15-21(29)26-11-9-20-17(14-26)13-23(3,4)28(20)19-7-5-18(24)6-8-19/h5-8,10,12,16-17,20H,9,11,13-15H2,1-4H3/t17-,20+/m1/s1
InChIKeyHOWZEWGAMQSCET-XLIONFOSSA-N
MW398.53 g/mol
LogP4.05
Rot. Bonds4

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

1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone (PubChem CID 155999392) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone
PubChem CID155999392
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Name1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone
SMILESCC(C)c1nccn1CC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C23H31FN4O/c1-16(2)22-25-10-12-27(22)15-21(29)26-11-9-20-17(14-26)13-23(3,4)28(20)19-7-5-18(24)6-8-19/h5-8,10,12,16-17,20H,9,11,13-15H2,1-4H3/t17-,20+/m1/s1
InChIKeyHOWZEWGAMQSCET-XLIONFOSSA-N
XLogP4.05
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone (CID 155999392) is 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone is CC(C)c1nccn1CC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1ccc(F)cc1.
What is the InChIKey of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone?
The InChIKey is HOWZEWGAMQSCET-XLIONFOSSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-16(2)22-25-10-12-27(22)15-21(29)26-11-9-20-17(14-26)13-23(3,4)28(20)19-7-5-18(24)6-8-19/h5-8,10,12,16-17,20H,9,11,13-15H2,1-4H3/t17-,20+/m1/s1.
What are the key properties of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone?
1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone has a molecular weight of 398.53 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone is sourced from PubChem (CID 155999392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).