N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide

C34H28Cl3F2N5O2 — CID 135267191

About N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide

N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide (PubChem CID 135267191) has the molecular formula C34H28Cl3F2N5O2 and a molecular weight of 682.99 g/mol. Its IUPAC name is N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide
• PubChem CID: 135267191
• Molecular Formula: C34H28Cl3F2N5O2
• Molecular Weight: 682.99 g/mol
• Exact Mass: 681.13
• IUPAC Name: N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide
• SMILES: Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cc3cccc(Cl)c3Cl)c21
• InChI: InChI=1S/C34H28Cl3F2N5O2/c1-34(2,46)12-11-22-7-8-23(24-9-10-25(35)29-32(24)44(3)43-33(29)40)31(41-22)27(15-18-13-20(38)17-21(39)14-18)42-28(45)16-19-5-4-6-26(36)30(19)37/h4-10,13-14,17,27,46H,15-16H2,1-3H3,(H2,40,43)(H,42,45)
• InChIKey: KFBHXZICTVJDRF-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.99
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide?

The IUPAC name of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide (CID 135267191) is N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide.

What is the SMILES notation for N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide?

The canonical SMILES for N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide is Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cc3cccc(Cl)c3Cl)c21.

What is the InChIKey of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide?

The InChIKey is KFBHXZICTVJDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl3F2N5O2/c1-34(2,46)12-11-22-7-8-23(24-9-10-25(35)29-32(24)44(3)43-33(29)40)31(41-22)27(15-18-13-20(38)17-21(39)14-18)42-28(45)16-19-5-4-6-26(36)30(19)37/h4-10,13-14,17,27,46H,15-16H2,1-3H3,(H2,40,43)(H,42,45).

What are the key properties of N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide?

N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide has a molecular weight of 682.99 g/mol, XLogP of 7.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide is sourced from PubChem (CID 135267191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).