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

C20H23FN4O — CID 44516627

IUPAC5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[2-(2-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCc1ccccc1F)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C20H23FN4O/c21-19-4-2-1-3-14(19)5-6-24-20(26)15-7-18(11-23-8-15)25-12-16-9-22-10-17(16)13-25/h1-4,7-8,11,16-17,22H,5-6,9-10,12-13H2,(H,24,26)/t16-,17+
InChIKeyOGQBYVWPWZZUHV-CALCHBBNSA-N
MW354.43 g/mol
LogP1.85
Rot. Bonds5

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

5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[2-(2-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 44516627) has the molecular formula C20H23FN4O and a molecular weight of 354.43 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-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID44516627
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[2-(2-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCc1ccccc1F)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C20H23FN4O/c21-19-4-2-1-3-14(19)5-6-24-20(26)15-7-18(11-23-8-15)25-12-16-9-22-10-17(16)13-25/h1-4,7-8,11,16-17,22H,5-6,9-10,12-13H2,(H,24,26)/t16-,17+
InChIKeyOGQBYVWPWZZUHV-CALCHBBNSA-N
XLogP1.85
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.85
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-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 44516627) is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[2-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]pyridine-3-carboxamide is O=C(NCCc1ccccc1F)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-(2-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is OGQBYVWPWZZUHV-CALCHBBNSA-N. The full InChI is InChI=1S/C20H23FN4O/c21-19-4-2-1-3-14(19)5-6-24-20(26)15-7-18(11-23-8-15)25-12-16-9-22-10-17(16)13-25/h1-4,7-8,11,16-17,22H,5-6,9-10,12-13H2,(H,24,26)/t16-,17+.
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-(2-fluorophenyl)ethyl]pyridine-3-carboxamide?
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[2-(2-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 1.85, 5 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-(2-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 44516627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).