5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide

C24H16Cl2FN7O3 — CID 166462859

About 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide

5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide (PubChem CID 166462859) has the molecular formula C24H16Cl2FN7O3 and a molecular weight of 540.34 g/mol. Its IUPAC name is 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide
• PubChem CID: 166462859
• Molecular Formula: C24H16Cl2FN7O3
• Molecular Weight: 540.34 g/mol
• Exact Mass: 539.07
• IUPAC Name: 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide
• SMILES: C#Cc1cncc(N)c1-c1cc(Cl)c(C(=O)Nc2cnc(C(=O)NCc3nnc(C)o3)c(Cl)c2)cc1F
• InChI: InChI=1S/C24H16Cl2FN7O3/c1-3-12-7-29-9-19(28)21(12)15-5-16(25)14(6-18(15)27)23(35)32-13-4-17(26)22(30-8-13)24(36)31-10-20-34-33-11(2)37-20/h1,4-9H,10,28H2,2H3,(H,31,36)(H,32,35)
• InChIKey: ABGBZSJJBLRYDV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 148.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.34
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide?

The IUPAC name of 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide (CID 166462859) is 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide is C#Cc1cncc(N)c1-c1cc(Cl)c(C(=O)Nc2cnc(C(=O)NCc3nnc(C)o3)c(Cl)c2)cc1F.

What is the InChIKey of 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide?

The InChIKey is ABGBZSJJBLRYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2FN7O3/c1-3-12-7-29-9-19(28)21(12)15-5-16(25)14(6-18(15)27)23(35)32-13-4-17(26)22(30-8-13)24(36)31-10-20-34-33-11(2)37-20/h1,4-9H,10,28H2,2H3,(H,31,36)(H,32,35).

What are the key properties of 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide?

5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide has a molecular weight of 540.34 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3-amino-5-ethynyl-4-pyridinyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 166462859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).