5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C27H31FN4O4 — CID 176960401

About 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide

5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960401) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
• PubChem CID: 176960401
• Molecular Formula: C27H31FN4O4
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.23
• IUPAC Name: 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
• SMILES: CN(CC(C)(C)O)C(=O)C(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CC1
• InChI: InChI=1S/C27H31FN4O4/c1-27(2,36)17-30(3)24(33)25(34)31-12-10-19(11-13-31)18-5-8-23(9-6-18)29-26(35)32-15-20-4-7-22(28)14-21(20)16-32/h4-10,14,36H,11-13,15-17H2,1-3H3,(H,29,35)
• InChIKey: GAWZOXBCUNIBJY-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

The IUPAC name of 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 176960401) is 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

What is the SMILES notation for 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

The canonical SMILES for 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide is CN(CC(C)(C)O)C(=O)C(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CC1.

What is the InChIKey of 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

The InChIKey is GAWZOXBCUNIBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-27(2,36)17-30(3)24(33)25(34)31-12-10-19(11-13-31)18-5-8-23(9-6-18)29-26(35)32-15-20-4-7-22(28)14-21(20)16-32/h4-10,14,36H,11-13,15-17H2,1-3H3,(H,29,35).

What are the key properties of 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?

5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).