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

C20H23FN4O2 — CID 92549398

IUPAC1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-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)c1ccnn1C
InChIInChI=1S/C20H23FN4O2/c1-13(26)24-11-3-4-17-19(24)16(14-5-7-15(21)8-6-14)12-25(17)20(27)18-9-10-22-23(18)2/h5-10,16-17,19H,3-4,11-12H2,1-2H3/t16-,17-,19-/m1/s1
InChIKeyRJTNUDJCXFCQMR-ZHALLVOQSA-N
MW370.43 g/mol
LogP2.18
Rot. Bonds2

About 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-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-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone (PubChem CID 92549398) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-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-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
PubChem CID92549398
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-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)c1ccnn1C
InChIInChI=1S/C20H23FN4O2/c1-13(26)24-11-3-4-17-19(24)16(14-5-7-15(21)8-6-14)12-25(17)20(27)18-9-10-22-23(18)2/h5-10,16-17,19H,3-4,11-12H2,1-2H3/t16-,17-,19-/m1/s1
InChIKeyRJTNUDJCXFCQMR-ZHALLVOQSA-N
XLogP2.18
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
CID 92549390
[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 110137678
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
CID 92561629
[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone
CID 92608310
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 92562781
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone;hydrochloride
CID 119632620
1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 92549296
1-[(2S,3aR,8aS)-4-(2-methylpyrazole-3-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110137405
[(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
[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95596963
1-(2-methylpyrazole-3-carbonyl)azetidine-2-carboxylic acid
CID 131052375
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-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-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone (CID 92549398) is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-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-(2-methylpyrazole-3-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-(2-methylpyrazole-3-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)c1ccnn1C.
What is the InChIKey of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
The InChIKey is RJTNUDJCXFCQMR-ZHALLVOQSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-13(26)24-11-3-4-17-19(24)16(14-5-7-15(21)8-6-14)12-25(17)20(27)18-9-10-22-23(18)2/h5-10,16-17,19H,3-4,11-12H2,1-2H3/t16-,17-,19-/m1/s1.
What are the key properties of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-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-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone has a molecular weight of 370.43 g/mol, XLogP of 2.18, 2 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-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 92549398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).