3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid

C18H21FN4O2 — CID 166633118

IUPAC3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid
SMILESCc1n[nH]c(C)c1N1C[C@H]2CN(c3cc(C(=O)O)ccc3F)C[C@H]2C1
InChIInChI=1S/C18H21FN4O2/c1-10-17(11(2)21-20-10)23-8-13-6-22(7-14(13)9-23)16-5-12(18(24)25)3-4-15(16)19/h3-5,13-14H,6-9H2,1-2H3,(H,20,21)(H,24,25)/t13-,14+
InChIKeyGDJKFOMCLVYRRK-OKILXGFUSA-N
MW344.39 g/mol
LogP2.44
Rot. Bonds3

About 3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid

3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid (PubChem CID 166633118) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid
PubChem CID166633118
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid
SMILESCc1n[nH]c(C)c1N1C[C@H]2CN(c3cc(C(=O)O)ccc3F)C[C@H]2C1
InChIInChI=1S/C18H21FN4O2/c1-10-17(11(2)21-20-10)23-8-13-6-22(7-14(13)9-23)16-5-12(18(24)25)3-4-15(16)19/h3-5,13-14H,6-9H2,1-2H3,(H,20,21)(H,24,25)/t13-,14+
InChIKeyGDJKFOMCLVYRRK-OKILXGFUSA-N
XLogP2.44
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid (CID 166633118) is 3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid is Cc1n[nH]c(C)c1N1C[C@H]2CN(c3cc(C(=O)O)ccc3F)C[C@H]2C1.
What is the InChIKey of 3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid?
The InChIKey is GDJKFOMCLVYRRK-OKILXGFUSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-10-17(11(2)21-20-10)23-8-13-6-22(7-14(13)9-23)16-5-12(18(24)25)3-4-15(16)19/h3-5,13-14H,6-9H2,1-2H3,(H,20,21)(H,24,25)/t13-,14+.
What are the key properties of 3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid?
3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid has a molecular weight of 344.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 166633118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).