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

C27H24ClN5O2 — CID 10184655

IUPACN-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIInChI=1S/C27H24ClN5O2/c1-2-18-6-12-23(22(16-18)27(35)32-24-13-11-21(28)17-30-24)31-26(34)20-9-7-19(8-10-20)25(29)33-14-4-3-5-15-33/h1,6-13,16-17,29H,3-5,14-15H2,(H,31,34)(H,30,32,35)/b29-25-
InChIKeyQCPIUOQNXHWRMO-GNVQSUKOSA-N
MW485.98 g/mol
LogP5.03
Rot. Bonds5

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

N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 10184655) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
PubChem CID10184655
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC NameN-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIInChI=1S/C27H24ClN5O2/c1-2-18-6-12-23(22(16-18)27(35)32-24-13-11-21(28)17-30-24)31-26(34)20-9-7-19(8-10-20)25(29)33-14-4-3-5-15-33/h1,6-13,16-17,29H,3-5,14-15H2,(H,31,34)(H,30,32,35)/b29-25-
InChIKeyQCPIUOQNXHWRMO-GNVQSUKOSA-N
XLogP5.03
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide (CID 10184655) is N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is QCPIUOQNXHWRMO-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-2-18-6-12-23(22(16-18)27(35)32-24-13-11-21(28)17-30-24)31-26(34)20-9-7-19(8-10-20)25(29)33-14-4-3-5-15-33/h1,6-13,16-17,29H,3-5,14-15H2,(H,31,34)(H,30,32,35)/b29-25-.
What are the key properties of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 485.98 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 10184655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).