N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide

C44H35Cl2F3N10O4 — CID 142083604

About N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide

N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide (PubChem CID 142083604) has the molecular formula C44H35Cl2F3N10O4 and a molecular weight of 895.73 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide
• PubChem CID: 142083604
• Molecular Formula: C44H35Cl2F3N10O4
• Molecular Weight: 895.73 g/mol
• Exact Mass: 894.22
• IUPAC Name: N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2cc(CN(C)/C(=N/[H])c3ccc(C(=O)Nc4ccc(F)cc4C(=O)Nc4ccc(Cl)cn4)c(F)c3)ccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
• InChI: InChI=1S/C44H35Cl2F3N10O4/c1-58(2)39(50)24-5-11-30(33(48)17-24)42(61)55-36-16-23(4-10-31(36)43(62)56-37-14-7-26(45)20-52-37)22-59(3)40(51)25-6-12-29(34(49)18-25)41(60)54-35-13-9-28(47)19-32(35)44(63)57-38-15-8-27(46)21-53-38/h4-21,50-51H,22H2,1-3H3,(H,54,60)(H,55,61)(H,52,56,62)(H,53,57,63)/b50-39-,51-40+
• InChIKey: BARYDJIYRUCNDA-ZUGYZTESSA-N
• XLogP: 8.55
• TPSA: 196.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.73
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide (CID 142083604) is N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2cc(CN(C)/C(=N/[H])c3ccc(C(=O)Nc4ccc(F)cc4C(=O)Nc4ccc(Cl)cn4)c(F)c3)ccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide?

The InChIKey is BARYDJIYRUCNDA-ZUGYZTESSA-N. The full InChI is InChI=1S/C44H35Cl2F3N10O4/c1-58(2)39(50)24-5-11-30(33(48)17-24)42(61)55-36-16-23(4-10-31(36)43(62)56-37-14-7-26(45)20-52-37)22-59(3)40(51)25-6-12-29(34(49)18-25)41(60)54-35-13-9-28(47)19-32(35)44(63)57-38-15-8-27(46)21-53-38/h4-21,50-51H,22H2,1-3H3,(H,54,60)(H,55,61)(H,52,56,62)(H,53,57,63)/b50-39-,51-40+.

What are the key properties of N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide?

N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide has a molecular weight of 895.73 g/mol, XLogP of 8.55, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide is sourced from PubChem (CID 142083604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).