1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid

C29H26ClN5O5 — CID 10281147

About 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid

1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid (PubChem CID 10281147) has the molecular formula C29H26ClN5O5 and a molecular weight of 560.01 g/mol. Its IUPAC name is 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid
• PubChem CID: 10281147
• Molecular Formula: C29H26ClN5O5
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.16
• IUPAC Name: 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C29H26ClN5O5/c1-3-17-14-22(28(37)33-24-9-8-21(30)16-32-24)25(23(15-17)40-2)34-27(36)19-6-4-18(5-7-19)26(31)35-12-10-20(11-13-35)29(38)39/h1,4-9,14-16,20,31H,10-13H2,2H3,(H,34,36)(H,38,39)(H,32,33,37)/b31-26-
• InChIKey: CFFPSCFXVMSKSU-ZXPTYKNPSA-N
• XLogP: 4.35
• TPSA: 144.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid (CID 10281147) is 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid?

The InChIKey is CFFPSCFXVMSKSU-ZXPTYKNPSA-N. The full InChI is InChI=1S/C29H26ClN5O5/c1-3-17-14-22(28(37)33-24-9-8-21(30)16-32-24)25(23(15-17)40-2)34-27(36)19-6-4-18(5-7-19)26(31)35-12-10-20(11-13-35)29(38)39/h1,4-9,14-16,20,31H,10-13H2,2H3,(H,34,36)(H,38,39)(H,32,33,37)/b31-26-.

What are the key properties of 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid?

1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid has a molecular weight of 560.01 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 10281147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).