2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide

C28H20ClN5O2 — CID 91541232

About 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide

2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide (PubChem CID 91541232) has the molecular formula C28H20ClN5O2 and a molecular weight of 493.95 g/mol. Its IUPAC name is 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
• PubChem CID: 91541232
• Molecular Formula: C28H20ClN5O2
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.13
• IUPAC Name: 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(C=Cc5ccccn5)n[nH]c4c3)c2)cc(Cl)n1
• InChI: InChI=1S/C28H20ClN5O2/c1-17-13-20(16-26(29)31-17)28(36)32-22-7-4-5-18(14-22)27(35)19-8-10-23-24(33-34-25(23)15-19)11-9-21-6-2-3-12-30-21/h2-16H,1H3,(H,32,36)(H,33,34)
• InChIKey: FANKZYQPLIHFFN-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide (CID 91541232) is 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(C=Cc5ccccn5)n[nH]c4c3)c2)cc(Cl)n1.

What is the InChIKey of 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?

The InChIKey is FANKZYQPLIHFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN5O2/c1-17-13-20(16-26(29)31-17)28(36)32-22-7-4-5-18(14-22)27(35)19-8-10-23-24(33-34-25(23)15-19)11-9-21-6-2-3-12-30-21/h2-16H,1H3,(H,32,36)(H,33,34).

What are the key properties of 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?

2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide has a molecular weight of 493.95 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 91541232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).