5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C20H21F3N4O — CID 44516625

IUPAC5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)18-4-2-1-3-13(18)9-26-19(28)14-5-17(10-25-6-14)27-11-15-7-24-8-16(15)12-27/h1-6,10,15-16,24H,7-9,11-12H2,(H,26,28)/t15-,16+
InChIKeyGZTZNPOVVADJOY-IYBDPMFKSA-N
MW390.41 g/mol
LogP2.69
Rot. Bonds4

About 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 44516625) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID44516625
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)18-4-2-1-3-13(18)9-26-19(28)14-5-17(10-25-6-14)27-11-15-7-24-8-16(15)12-27/h1-6,10,15-16,24H,7-9,11-12H2,(H,26,28)/t15-,16+
InChIKeyGZTZNPOVVADJOY-IYBDPMFKSA-N
XLogP2.69
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 44516625) is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is GZTZNPOVVADJOY-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H21F3N4O/c21-20(22,23)18-4-2-1-3-13(18)9-26-19(28)14-5-17(10-25-6-14)27-11-15-7-24-8-16(15)12-27/h1-6,10,15-16,24H,7-9,11-12H2,(H,26,28)/t15-,16+.
What are the key properties of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 390.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 44516625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).