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

C22H27FN4O — CID 155999940

IUPAC[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)c(C)n1
InChIInChI=1S/C22H27FN4O/c1-14-19(12-24-15(2)25-14)21(28)26-9-8-20-16(13-26)11-22(3,4)27(20)18-7-5-6-17(23)10-18/h5-7,10,12,16,20H,8-9,11,13H2,1-4H3/t16-,20+/m1/s1
InChIKeyGFOQODCTJWRTMH-UZLBHIALSA-N
MW382.48 g/mol
LogP3.75
Rot. Bonds2

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

[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (PubChem CID 155999940) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
PubChem CID155999940
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)c(C)n1
InChIInChI=1S/C22H27FN4O/c1-14-19(12-24-15(2)25-14)21(28)26-9-8-20-16(13-26)11-22(3,4)27(20)18-7-5-6-17(23)10-18/h5-7,10,12,16,20H,8-9,11,13H2,1-4H3/t16-,20+/m1/s1
InChIKeyGFOQODCTJWRTMH-UZLBHIALSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (CID 155999940) is [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)c(C)n1.
What is the InChIKey of [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The InChIKey is GFOQODCTJWRTMH-UZLBHIALSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-14-19(12-24-15(2)25-14)21(28)26-9-8-20-16(13-26)11-22(3,4)27(20)18-7-5-6-17(23)10-18/h5-7,10,12,16,20H,8-9,11,13H2,1-4H3/t16-,20+/m1/s1.
What are the key properties of [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone has a molecular weight of 382.48 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 155999940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).