N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

C28H36ClFN6O2 — CID 166809993

About N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (PubChem CID 166809993) has the molecular formula C28H36ClFN6O2 and a molecular weight of 543.09 g/mol. Its IUPAC name is N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
• PubChem CID: 166809993
• Molecular Formula: C28H36ClFN6O2
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.26
• IUPAC Name: N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
• SMILES: Cn1nc(C2CC3CC(CNC(=O)C45CCN(CC4)CC5)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
• InChI: InChI=1S/C28H36ClFN6O2/c1-35-25(31)23(26(37)33-20-2-3-22(30)21(29)14-20)24(34-35)19-12-17-10-16(11-18(17)13-19)15-32-27(38)28-4-7-36(8-5-28)9-6-28/h2-3,14,16-19H,4-13,15,31H2,1H3,(H,32,38)(H,33,37)
• InChIKey: FMPUEZXMBUUEGB-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 105.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?

The IUPAC name of N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (CID 166809993) is N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.

What is the SMILES notation for N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?

The canonical SMILES for N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is Cn1nc(C2CC3CC(CNC(=O)C45CCN(CC4)CC5)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.

What is the InChIKey of N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?

The InChIKey is FMPUEZXMBUUEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN6O2/c1-35-25(31)23(26(37)33-20-2-3-22(30)21(29)14-20)24(34-35)19-12-17-10-16(11-18(17)13-19)15-32-27(38)28-4-7-36(8-5-28)9-6-28/h2-3,14,16-19H,4-13,15,31H2,1H3,(H,32,38)(H,33,37).

What are the key properties of N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?

N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide has a molecular weight of 543.09 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is sourced from PubChem (CID 166809993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).