2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol

C17H18FN7OS — CID 146292398

IUPAC2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESN[C@@]12CNC[C@@H]1CN(c1nnc(-c3c(O)cc(-c4cn[nH]c4)cc3F)s1)C2
InChIInChI=1S/C17H18FN7OS/c18-12-1-9(10-3-21-22-4-10)2-13(26)14(12)15-23-24-16(27-15)25-6-11-5-20-7-17(11,19)8-25/h1-4,11,20,26H,5-8,19H2,(H,21,22)/t11-,17-/m1/s1
InChIKeyOMKXCICGPGURFP-PIGZYNQJSA-N
MW387.44 g/mol
LogP1.18
Rot. Bonds3

About 2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol

2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol (PubChem CID 146292398) has the molecular formula C17H18FN7OS and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
PubChem CID146292398
Molecular FormulaC17H18FN7OS
Molecular Weight387.44 g/mol
Exact Mass387.13
IUPAC Name2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESN[C@@]12CNC[C@@H]1CN(c1nnc(-c3c(O)cc(-c4cn[nH]c4)cc3F)s1)C2
InChIInChI=1S/C17H18FN7OS/c18-12-1-9(10-3-21-22-4-10)2-13(26)14(12)15-23-24-16(27-15)25-6-11-5-20-7-17(11,19)8-25/h1-4,11,20,26H,5-8,19H2,(H,21,22)/t11-,17-/m1/s1
InChIKeyOMKXCICGPGURFP-PIGZYNQJSA-N
XLogP1.18
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol (CID 146292398) is 2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol is N[C@@]12CNC[C@@H]1CN(c1nnc(-c3c(O)cc(-c4cn[nH]c4)cc3F)s1)C2.
What is the InChIKey of 2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is OMKXCICGPGURFP-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H18FN7OS/c18-12-1-9(10-3-21-22-4-10)2-13(26)14(12)15-23-24-16(27-15)25-6-11-5-20-7-17(11,19)8-25/h1-4,11,20,26H,5-8,19H2,(H,21,22)/t11-,17-/m1/s1.
What are the key properties of 2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 387.44 g/mol, XLogP of 1.18, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 146292398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).