4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide

C26H29F2N7O2 — CID 165118610

About 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide

4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide (PubChem CID 165118610) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide.

Molecular Properties

• Compound Name: 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide
• PubChem CID: 165118610
• Molecular Formula: C26H29F2N7O2
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.24
• IUPAC Name: 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide
• SMILES: [H]/N=C(\N)N1CC=C(c2ccc(NC(=O)c3cc(F)c(C4=CCN(/C(N)=N/[H])CC4)c(F)c3)cc2OC)CC1
• InChI: InChI=1S/C26H29F2N7O2/c1-37-22-14-18(2-3-19(22)15-4-8-34(9-5-15)25(29)30)33-24(36)17-12-20(27)23(21(28)13-17)16-6-10-35(11-7-16)26(31)32/h2-4,6,12-14H,5,7-11H2,1H3,(H3,29,30)(H3,31,32)(H,33,36)
• InChIKey: WIAXXMYGUCYDAZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 144.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide?

The IUPAC name of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide (CID 165118610) is 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide.

What is the SMILES notation for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide?

The canonical SMILES for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide is [H]/N=C(\N)N1CC=C(c2ccc(NC(=O)c3cc(F)c(C4=CCN(/C(N)=N/[H])CC4)c(F)c3)cc2OC)CC1.

What is the InChIKey of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide?

The InChIKey is WIAXXMYGUCYDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-37-22-14-18(2-3-19(22)15-4-8-34(9-5-15)25(29)30)33-24(36)17-12-20(27)23(21(28)13-17)16-6-10-35(11-7-16)26(31)32/h2-4,6,12-14H,5,7-11H2,1H3,(H3,29,30)(H3,31,32)(H,33,36).

What are the key properties of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide?

4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide has a molecular weight of 509.56 g/mol, XLogP of 3.19, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide is sourced from PubChem (CID 165118610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).