1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

C27H22F2N6O4 — CID 159743929

About 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 159743929) has the molecular formula C27H22F2N6O4 and a molecular weight of 532.51 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
• PubChem CID: 159743929
• Molecular Formula: C27H22F2N6O4
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.17
• IUPAC Name: 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
• SMILES: CC1(C(=O)O)C=CCC(C(=O)O)(c2ccc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)cc2)C1
• InChI: InChI=1S/C27H22F2N6O4/c1-26(24(36)37)10-3-11-27(14-26,25(38)39)17-8-6-15(7-9-17)16-12-18(22(30)31-13-16)23-32-33-34-35(23)20-5-2-4-19(28)21(20)29/h2-10,12-13H,11,14H2,1H3,(H2,30,31)(H,36,37)(H,38,39)
• InChIKey: ZAXJMDDDBMOBPO-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 157.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?

The IUPAC name of 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 159743929) is 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.

What is the SMILES notation for 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?

The canonical SMILES for 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CCC(C(=O)O)(c2ccc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)cc2)C1.

What is the InChIKey of 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?

The InChIKey is ZAXJMDDDBMOBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O4/c1-26(24(36)37)10-3-11-27(14-26,25(38)39)17-8-6-15(7-9-17)16-12-18(22(30)31-13-16)23-32-33-34-35(23)20-5-2-4-19(28)21(20)29/h2-10,12-13H,11,14H2,1H3,(H2,30,31)(H,36,37)(H,38,39).

What are the key properties of 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?

1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 532.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 159743929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).