4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide

C24H24ClF3N8O2 — CID 139366011

About 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide (PubChem CID 139366011) has the molecular formula C24H24ClF3N8O2 and a molecular weight of 548.96 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
• PubChem CID: 139366011
• Molecular Formula: C24H24ClF3N8O2
• Molecular Weight: 548.96 g/mol
• Exact Mass: 548.17
• IUPAC Name: 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
• SMILES: COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1C(=O)NC1CCN(CC(F)(F)F)C1
• InChI: InChI=1S/C24H24ClF3N8O2/c1-35-23(31-18-6-5-17-16(20(18)25)10-29-33-17)32-21(34-35)13-3-4-15(19(9-13)38-2)22(37)30-14-7-8-36(11-14)12-24(26,27)28/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,29,33)(H,30,37)(H,31,32,34)
• InChIKey: XXUWXPXXSPBAHC-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 112.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.96
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
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]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide (CID 139366011) is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1C(=O)NC1CCN(CC(F)(F)F)C1.

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

The InChIKey is XXUWXPXXSPBAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N8O2/c1-35-23(31-18-6-5-17-16(20(18)25)10-29-33-17)32-21(34-35)13-3-4-15(19(9-13)38-2)22(37)30-14-7-8-36(11-14)12-24(26,27)28/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,29,33)(H,30,37)(H,31,32,34).

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

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide has a molecular weight of 548.96 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 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]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 139366011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).