[(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

C20H24ClFN4O — CID 155999258

IUPAC[(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
SMILESCn1ncc(Cl)c1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C20H24ClFN4O/c1-20(2)11-17-16(26(20)14-8-6-13(22)7-9-14)5-4-10-25(17)19(27)18-15(21)12-23-24(18)3/h6-9,12,16-17H,4-5,10-11H2,1-3H3/t16-,17-/m0/s1
InChIKeyKGXJEOPRLQTIBA-IRXDYDNUSA-N
MW390.89 g/mol
LogP3.87
Rot. Bonds2

About [(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

[(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 (PubChem CID 155999258) has the molecular formula C20H24ClFN4O and a molecular weight of 390.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155999258
Molecular FormulaC20H24ClFN4O
Molecular Weight390.89 g/mol
Exact Mass390.16
IUPAC Name[(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
SMILESCn1ncc(Cl)c1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1
InChIInChI=1S/C20H24ClFN4O/c1-20(2)11-17-16(26(20)14-8-6-13(22)7-9-14)5-4-10-25(17)19(27)18-15(21)12-23-24(18)3/h6-9,12,16-17H,4-5,10-11H2,1-3H3/t16-,17-/m0/s1
InChIKeyKGXJEOPRLQTIBA-IRXDYDNUSA-N
XLogP3.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
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
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
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 155999192
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one
CID 155999217
[(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
(4-chloro-1-methylpyrazol-5-yl)-[(2R)-2-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 51856497
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 155999197
[(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
(4-chloro-1-ethylpyrazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747033
(4-chloro-1-methylpyrazol-5-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 51390125

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1ncc(Cl)c1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(F)cc1.
What is the InChIKey of [(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?
The InChIKey is KGXJEOPRLQTIBA-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24ClFN4O/c1-20(2)11-17-16(26(20)14-8-6-13(22)7-9-14)5-4-10-25(17)19(27)18-15(21)12-23-24(18)3/h6-9,12,16-17H,4-5,10-11H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 390.89 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155999258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).