[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone

C22H29FN4O — CID 155999851

IUPAC[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2cccc(F)c2)cn1
InChIInChI=1S/C22H29FN4O/c1-4-10-25-15-16(14-24-25)21(28)26-11-6-9-19-20(26)13-22(2,3)27(19)18-8-5-7-17(23)12-18/h5,7-8,12,14-15,19-20H,4,6,9-11,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyAGBKWLLRWXGZNT-PMACEKPBSA-N
MW384.50 g/mol
LogP4.09
Rot. Bonds4

About [(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone

[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone (PubChem CID 155999851) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is [(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone
PubChem CID155999851
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2cccc(F)c2)cn1
InChIInChI=1S/C22H29FN4O/c1-4-10-25-15-16(14-24-25)21(28)26-11-6-9-19-20(26)13-22(2,3)27(19)18-8-5-7-17(23)12-18/h5,7-8,12,14-15,19-20H,4,6,9-11,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyAGBKWLLRWXGZNT-PMACEKPBSA-N
XLogP4.09
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone with MolForge

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Related Compounds

[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 155999796
1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone
CID 155999829
1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 155999822
[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone
CID 155999244
[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 155999258
[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)methanone
CID 155999241
(1-propylpyrazol-4-yl)-[2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 110259105
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-ethylbutan-1-one
CID 155999207
[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone
CID 155999879
[2-(3-fluorophenyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 70739283
[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 155999918
4-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-4-carbonyl]-6-methyl-1H-pyrimidin-2-one
CID 155999269

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone?
The IUPAC name of [(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone (CID 155999851) is [(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2cccc(F)c2)cn1.
What is the InChIKey of [(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone?
The InChIKey is AGBKWLLRWXGZNT-PMACEKPBSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-4-10-25-15-16(14-24-25)21(28)26-11-6-9-19-20(26)13-22(2,3)27(19)18-8-5-7-17(23)12-18/h5,7-8,12,14-15,19-20H,4,6,9-11,13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of [(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone?
[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone has a molecular weight of 384.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 155999851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).