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

C28H20ClN5O3 — CID 22978067

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

2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide (PubChem CID 22978067) has the molecular formula C28H20ClN5O3 and a molecular weight of 509.95 g/mol. Its IUPAC name is 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
• PubChem CID: 22978067
• Molecular Formula: C28H20ClN5O3
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.13
• IUPAC Name: 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
• SMILES: COc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)cc(Cl)n1
• InChI: InChI=1S/C28H20ClN5O3/c1-37-26-16-19(15-25(29)32-26)28(36)31-21-7-4-5-17(13-21)27(35)18-8-10-22-23(33-34-24(22)14-18)11-9-20-6-2-3-12-30-20/h2-16H,1H3,(H,31,36)(H,33,34)/b11-9+
• InChIKey: MMPJCSJYRCWDPX-PKNBQFBNSA-N
• XLogP: 5.67
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide (CID 22978067) is 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide is COc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)cc(Cl)n1.

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

The InChIKey is MMPJCSJYRCWDPX-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H20ClN5O3/c1-37-26-16-19(15-25(29)32-26)28(36)31-21-7-4-5-17(13-21)27(35)18-8-10-22-23(33-34-24(22)14-18)11-9-20-6-2-3-12-30-20/h2-16H,1H3,(H,31,36)(H,33,34)/b11-9+.

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

2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide has a molecular weight of 509.95 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 22978067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).