4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide

C22H21ClF2N8O2 — CID 139366016

About 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide (PubChem CID 139366016) has the molecular formula C22H21ClF2N8O2 and a molecular weight of 502.91 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide
• PubChem CID: 139366016
• Molecular Formula: C22H21ClF2N8O2
• Molecular Weight: 502.91 g/mol
• Exact Mass: 502.14
• IUPAC Name: 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide
• SMILES: COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1C(=O)NC1CNCC1(F)F
• InChI: InChI=1S/C22H21ClF2N8O2/c1-33-21(28-15-6-5-14-13(18(15)23)8-27-31-14)30-19(32-33)11-3-4-12(16(7-11)35-2)20(34)29-17-9-26-10-22(17,24)25/h3-8,17,26H,9-10H2,1-2H3,(H,27,31)(H,29,34)(H,28,30,32)
• InChIKey: ANSAKSGIKFXMBK-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 121.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.91
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide?

The IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide (CID 139366016) is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide.

What is the SMILES notation for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide?

The canonical SMILES for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1C(=O)NC1CNCC1(F)F.

What is the InChIKey of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide?

The InChIKey is ANSAKSGIKFXMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N8O2/c1-33-21(28-15-6-5-14-13(18(15)23)8-27-31-14)30-19(32-33)11-3-4-12(16(7-11)35-2)20(34)29-17-9-26-10-22(17,24)25/h3-8,17,26H,9-10H2,1-2H3,(H,27,31)(H,29,34)(H,28,30,32).

What are the key properties of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide?

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide has a molecular weight of 502.91 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(4,4-difluoropyrrolidin-3-yl)-2-methoxybenzamide is sourced from PubChem (CID 139366016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).