1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone

C22H27FN4O2 — CID 92581659

IUPAC1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C22H27FN4O2/c1-14(2)27-12-17(11-24-27)22(29)26-13-19(16-6-8-18(23)9-7-16)21-20(26)5-4-10-25(21)15(3)28/h6-9,11-12,14,19-21H,4-5,10,13H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyAVAJDXZLHOEZLI-NJDAHSKKSA-N
MW398.48 g/mol
LogP3.22
Rot. Bonds3

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

1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone (PubChem CID 92581659) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
PubChem CID92581659
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C22H27FN4O2/c1-14(2)27-12-17(11-24-27)22(29)26-13-19(16-6-8-18(23)9-7-16)21-20(26)5-4-10-25(21)15(3)28/h6-9,11-12,14,19-21H,4-5,10,13H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyAVAJDXZLHOEZLI-NJDAHSKKSA-N
XLogP3.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
The IUPAC name of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone (CID 92581659) is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
The canonical SMILES for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone is CC(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2C(=O)c1cnn(C(C)C)c1.
What is the InChIKey of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
The InChIKey is AVAJDXZLHOEZLI-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-14(2)27-12-17(11-24-27)22(29)26-13-19(16-6-8-18(23)9-7-16)21-20(26)5-4-10-25(21)15(3)28/h6-9,11-12,14,19-21H,4-5,10,13H2,1-3H3/t19-,20-,21-/m1/s1.
What are the key properties of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone has a molecular weight of 398.48 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 92581659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).