(3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C18H21FN4O2 — CID 154813054

IUPAC(3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1C[C@H]2C[C@H](O)[C@@H](n3cccn3)C[C@H]2C1
InChIInChI=1S/C18H21FN4O2/c19-14-2-4-15(5-3-14)21-18(25)22-10-12-8-16(23-7-1-6-20-23)17(24)9-13(12)11-22/h1-7,12-13,16-17,24H,8-11H2,(H,21,25)/t12-,13+,16-,17-/m0/s1
InChIKeyNVKGNJRPCBKJMO-RMHZUWNSSA-N
MW344.39 g/mol
LogP2.50
Rot. Bonds2

About (3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 154813054) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID154813054
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1C[C@H]2C[C@H](O)[C@@H](n3cccn3)C[C@H]2C1
InChIInChI=1S/C18H21FN4O2/c19-14-2-4-15(5-3-14)21-18(25)22-10-12-8-16(23-7-1-6-20-23)17(24)9-13(12)11-22/h1-7,12-13,16-17,24H,8-11H2,(H,21,25)/t12-,13+,16-,17-/m0/s1
InChIKeyNVKGNJRPCBKJMO-RMHZUWNSSA-N
XLogP2.50
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

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Related Compounds

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
CID 172657606
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone
CID 172656309
N-(4-fluorophenyl)pyrazole-1-carboxamide
CID 3631055
(3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172664924
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 172665753
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone
CID 172657003
4-amino-N-(4-fluorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 68909816
(3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172658349
N-(3-chloro-5-fluorophenyl)-4-pyrazol-1-ylpiperidine-1-carboxamide
CID 84588159
3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 172663515
N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 162799837
3-amino-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 62068743

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 154813054) is (3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is O=C(Nc1ccc(F)cc1)N1C[C@H]2C[C@H](O)[C@@H](n3cccn3)C[C@H]2C1.
What is the InChIKey of (3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is NVKGNJRPCBKJMO-RMHZUWNSSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-14-2-4-15(5-3-14)21-18(25)22-10-12-8-16(23-7-1-6-20-23)17(24)9-13(12)11-22/h1-7,12-13,16-17,24H,8-11H2,(H,21,25)/t12-,13+,16-,17-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 154813054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).