N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide

C49H48Cl2F2N6O6S2 — CID 123791104

About N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide

N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide (PubChem CID 123791104) has the molecular formula C49H48Cl2F2N6O6S2 and a molecular weight of 989.99 g/mol. Its IUPAC name is N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide
• PubChem CID: 123791104
• Molecular Formula: C49H48Cl2F2N6O6S2
• Molecular Weight: 989.99 g/mol
• Exact Mass: 988.24
• IUPAC Name: N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide
• SMILES: CCCCCN(c1cc(NC(=O)c2c(F)cccc2Cl)ccc1C(N)c1cc(C)cc(S(=O)(=O)N2NCc3ccc(NC(=O)c4c(F)cccc4Cl)cc32)c1C)S(=O)(=O)c1ccc(CC)cc1
• InChI: InChI=1S/C49H48Cl2F2N6O6S2/c1-5-7-8-23-58(66(62,63)35-20-15-31(6-2)16-21-35)43-27-34(57-49(61)46-39(51)12-10-14-41(46)53)19-22-36(43)47(54)37-24-29(3)25-44(30(37)4)67(64,65)59-42-26-33(18-17-32(42)28-55-59)56-48(60)45-38(50)11-9-13-40(45)52/h9-22,24-27,47,55H,5-8,23,28,54H2,1-4H3,(H,56,60)(H,57,61)
• InChIKey: QHXMWERROMZATG-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.99
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide?

The IUPAC name of N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide (CID 123791104) is N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide.

What is the SMILES notation for N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide?

The canonical SMILES for N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide is CCCCCN(c1cc(NC(=O)c2c(F)cccc2Cl)ccc1C(N)c1cc(C)cc(S(=O)(=O)N2NCc3ccc(NC(=O)c4c(F)cccc4Cl)cc32)c1C)S(=O)(=O)c1ccc(CC)cc1.

What is the InChIKey of N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide?

The InChIKey is QHXMWERROMZATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48Cl2F2N6O6S2/c1-5-7-8-23-58(66(62,63)35-20-15-31(6-2)16-21-35)43-27-34(57-49(61)46-39(51)12-10-14-41(46)53)19-22-36(43)47(54)37-24-29(3)25-44(30(37)4)67(64,65)59-42-26-33(18-17-32(42)28-55-59)56-48(60)45-38(50)11-9-13-40(45)52/h9-22,24-27,47,55H,5-8,23,28,54H2,1-4H3,(H,56,60)(H,57,61).

What are the key properties of N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide?

N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide has a molecular weight of 989.99 g/mol, XLogP of 10.60, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[amino-[4-[(2-chloro-6-fluorobenzoyl)amino]-2-[(4-ethylphenyl)sulfonyl-pentylamino]phenyl]methyl]-2,5-dimethylphenyl]sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 123791104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).