4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

C25H23F3N8O3 — CID 143273197

About 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 143273197) has the molecular formula C25H23F3N8O3 and a molecular weight of 540.51 g/mol. Its IUPAC name is 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 143273197
• Molecular Formula: C25H23F3N8O3
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.18
• IUPAC Name: 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CC(F)(F)c4cc(N(C)/N=N\NC=O)ccc43)ncn2)ccc1F
• InChI: InChI=1S/C25H23F3N8O3/c1-14-7-15(3-6-19(14)26)11-29-23(38)20-9-21(31-12-30-20)24(39)33-22-10-25(27,28)18-8-16(4-5-17(18)22)36(2)35-34-32-13-37/h3-9,12-13,22H,10-11H2,1-2H3,(H,29,38)(H,33,39)(H,32,35,37)/t22-/m0/s1
• InChIKey: WGRYSWWMKAMNCH-QFIPXVFZSA-N
• XLogP: 3.29
• TPSA: 141.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 143273197) is 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CC(F)(F)c4cc(N(C)/N=N\NC=O)ccc43)ncn2)ccc1F.

What is the InChIKey of 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is WGRYSWWMKAMNCH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23F3N8O3/c1-14-7-15(3-6-19(14)26)11-29-23(38)20-9-21(31-12-30-20)24(39)33-22-10-25(27,28)18-8-16(4-5-17(18)22)36(2)35-34-32-13-37/h3-9,12-13,22H,10-11H2,1-2H3,(H,29,38)(H,33,39)(H,32,35,37)/t22-/m0/s1.

What are the key properties of 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 540.51 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1S)-3,3-difluoro-5-[[(Z)-formamidodiazenyl]-methylamino]-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143273197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).