N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide

C28H25ClFN5O3 — CID 10230351

About N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide

N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide (PubChem CID 10230351) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide
• PubChem CID: 10230351
• Molecular Formula: C28H25ClFN5O3
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1
• InChI: InChI=1S/C28H25ClFN5O3/c1-3-17-13-21(28(37)33-24-10-8-19(29)16-32-24)25(23(14-17)38-2)34-27(36)20-9-7-18(15-22(20)30)26(31)35-11-5-4-6-12-35/h1,7-10,13-16,31H,4-6,11-12H2,2H3,(H,34,36)(H,32,33,37)/b31-26-
• InChIKey: IGFPTHIEGMIXMM-ZXPTYKNPSA-N
• XLogP: 5.18
• TPSA: 107.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.99
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide (CID 10230351) is N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide?

The InChIKey is IGFPTHIEGMIXMM-ZXPTYKNPSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-3-17-13-21(28(37)33-24-10-8-19(29)16-32-24)25(23(14-17)38-2)34-27(36)20-9-7-18(15-22(20)30)26(31)35-11-5-4-6-12-35/h1,7-10,13-16,31H,4-6,11-12H2,2H3,(H,34,36)(H,32,33,37)/b31-26-.

What are the key properties of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide?

N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide has a molecular weight of 533.99 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methoxybenzamide is sourced from PubChem (CID 10230351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).