[(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

C20H25FN4O — CID 155999796

IUPAC[(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
SMILESCn1nccc1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1
InChIInChI=1S/C20H25FN4O/c1-20(2)13-18-16(25(20)15-7-4-6-14(21)12-15)8-5-11-24(18)19(26)17-9-10-22-23(17)3/h4,6-7,9-10,12,16,18H,5,8,11,13H2,1-3H3/t16-,18-/m0/s1
InChIKeyNTEFUZQGUDNDGE-WMZOPIPTSA-N
MW356.44 g/mol
LogP3.22
Rot. Bonds2

About [(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

[(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 (PubChem CID 155999796) has the molecular formula C20H25FN4O and a molecular weight of 356.44 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]-(2-methylpyrazol-3-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]-(2-methylpyrazol-3-yl)methanone
PubChem CID155999796
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC Name[(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
SMILESCn1nccc1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1
InChIInChI=1S/C20H25FN4O/c1-20(2)13-18-16(25(20)15-7-4-6-14(21)12-15)8-5-11-24(18)19(26)17-9-10-22-23(17)3/h4,6-7,9-10,12,16,18H,5,8,11,13H2,1-3H3/t16-,18-/m0/s1
InChIKeyNTEFUZQGUDNDGE-WMZOPIPTSA-N
XLogP3.22
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.22
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]-(2-methylpyrazol-3-yl)methanone with MolForge

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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]-(2-methylpyrazol-3-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]-(2-methylpyrazol-3-yl)methanone (CID 155999796) is [(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.
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]-(2-methylpyrazol-3-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]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(F)c1.
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]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is NTEFUZQGUDNDGE-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-20(2)13-18-16(25(20)15-7-4-6-14(21)12-15)8-5-11-24(18)19(26)17-9-10-22-23(17)3/h4,6-7,9-10,12,16,18H,5,8,11,13H2,1-3H3/t16-,18-/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]-(2-methylpyrazol-3-yl)methanone?
[(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 has a molecular weight of 356.44 g/mol, XLogP of 3.22, 2 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]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 155999796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).