4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide

C52H56ClF4N9O5 — CID 178174624

About 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide

4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide (PubChem CID 178174624) has the molecular formula C52H56ClF4N9O5 and a molecular weight of 998.52 g/mol. Its IUPAC name is 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
• PubChem CID: 178174624
• Molecular Formula: C52H56ClF4N9O5
• Molecular Weight: 998.52 g/mol
• Exact Mass: 997.40
• IUPAC Name: 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
• SMILES: CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(N)c2F)OC1(CNC1CCC(C(=O)N2CCC(N3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C52H56ClF4N9O5/c1-27-40-38(25-36(55)44(53)43(40)42-33(48(59)68)12-13-37(58)45(42)56)71-52(27,30-6-4-3-5-7-30)26-60-31-10-8-29(9-11-31)50(69)65-21-16-32(17-22-65)64-19-14-28(15-20-64)41-35(54)24-34-47(46(41)57)63(2)62-49(34)66-23-18-39(67)61-51(66)70/h3-7,12-13,24-25,27-29,31-32,60H,8-11,14-23,26,58H2,1-2H3,(H2,59,68)(H,61,67,70)
• InChIKey: SKWZUMYYGKXVOH-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 181.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.52
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?

The IUPAC name of 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide (CID 178174624) is 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide.

What is the SMILES notation for 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?

The canonical SMILES for 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide is CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(N)c2F)OC1(CNC1CCC(C(=O)N2CCC(N3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1.

What is the InChIKey of 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?

The InChIKey is SKWZUMYYGKXVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56ClF4N9O5/c1-27-40-38(25-36(55)44(53)43(40)42-33(48(59)68)12-13-37(58)45(42)56)71-52(27,30-6-4-3-5-7-30)26-60-31-10-8-29(9-11-31)50(69)65-21-16-32(17-22-65)64-19-14-28(15-20-64)41-35(54)24-34-47(46(41)57)63(2)62-49(34)66-23-18-39(67)61-51(66)70/h3-7,12-13,24-25,27-29,31-32,60H,8-11,14-23,26,58H2,1-2H3,(H2,59,68)(H,61,67,70).

What are the key properties of 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?

4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide has a molecular weight of 998.52 g/mol, XLogP of 7.99, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 178174624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).