N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide

C20H21F2N5O3 — CID 172884335

IUPACN-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide
SMILESO=C1NC[C@@H](Cc2nnc(-c3ccccc3F)o2)N2C[C@@H](NC(=O)C3(F)CC3)C[C@@H]12
InChIInChI=1S/C20H21F2N5O3/c21-14-4-2-1-3-13(14)18-26-25-16(30-18)8-12-9-23-17(28)15-7-11(10-27(12)15)24-19(29)20(22)5-6-20/h1-4,11-12,15H,5-10H2,(H,23,28)(H,24,29)/t11-,12+,15-/m0/s1
InChIKeyIHBDYIAZFRRPHH-ZOWXZIJZSA-N
MW417.42 g/mol
LogP0.98
Rot. Bonds5

About N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide

N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 172884335) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide
PubChem CID172884335
Molecular FormulaC20H21F2N5O3
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC NameN-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide
SMILESO=C1NC[C@@H](Cc2nnc(-c3ccccc3F)o2)N2C[C@@H](NC(=O)C3(F)CC3)C[C@@H]12
InChIInChI=1S/C20H21F2N5O3/c21-14-4-2-1-3-13(14)18-26-25-16(30-18)8-12-9-23-17(28)15-7-11(10-27(12)15)24-19(29)20(22)5-6-20/h1-4,11-12,15H,5-10H2,(H,23,28)(H,24,29)/t11-,12+,15-/m0/s1
InChIKeyIHBDYIAZFRRPHH-ZOWXZIJZSA-N
XLogP0.98
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide (CID 172884335) is N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide is O=C1NC[C@@H](Cc2nnc(-c3ccccc3F)o2)N2C[C@@H](NC(=O)C3(F)CC3)C[C@@H]12.
What is the InChIKey of N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is IHBDYIAZFRRPHH-ZOWXZIJZSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c21-14-4-2-1-3-13(14)18-26-25-16(30-18)8-12-9-23-17(28)15-7-11(10-27(12)15)24-19(29)20(22)5-6-20/h1-4,11-12,15H,5-10H2,(H,23,28)(H,24,29)/t11-,12+,15-/m0/s1.
What are the key properties of N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide?
N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 417.42 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 172884335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).