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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide

C55H59ClF6N8O6 — CID 178175052

About 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide

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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide (PubChem CID 178175052) has the molecular formula C55H59ClF6N8O6 and a molecular weight of 1077.57 g/mol. Its IUPAC name is 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide.

Molecular Properties

• Compound Name: 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide
• PubChem CID: 178175052
• Molecular Formula: C55H59ClF6N8O6
• Molecular Weight: 1077.57 g/mol
• Exact Mass: 1076.42
• IUPAC Name: 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide
• SMILES: CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCC(F)F)c2F)OC1(CNC1CCC(C(=O)N2CCC(N3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C55H59ClF6N8O6/c1-29-43-40(27-38(58)47(56)46(43)45-35(51(63)72)12-13-39(48(45)61)75-25-19-41(59)60)76-55(29,32-6-4-3-5-7-32)28-64-33-10-8-31(9-11-33)53(73)69-22-16-34(17-23-69)68-20-14-30(15-21-68)44-37(57)26-36-50(49(44)62)67(2)66-52(36)70-24-18-42(71)65-54(70)74/h3-7,12-13,26-27,29-31,33-34,41,64H,8-11,14-25,28H2,1-2H3,(H2,63,72)(H,65,71,74)
• InChIKey: PULSWEGPMLMSEI-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.57
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide?

The IUPAC name of 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide (CID 178175052) is 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide.

What is the SMILES notation for 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide?

The canonical SMILES for 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide is CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCC(F)F)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 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide?

The InChIKey is PULSWEGPMLMSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59ClF6N8O6/c1-29-43-40(27-38(58)47(56)46(43)45-35(51(63)72)12-13-39(48(45)61)75-25-19-41(59)60)76-55(29,32-6-4-3-5-7-32)28-64-33-10-8-31(9-11-33)53(73)69-22-16-34(17-23-69)68-20-14-30(15-21-68)44-37(57)26-36-50(49(44)62)67(2)66-52(36)70-24-18-42(71)65-54(70)74/h3-7,12-13,26-27,29-31,33-34,41,64H,8-11,14-25,28H2,1-2H3,(H2,63,72)(H,65,71,74).

What are the key properties of 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide?

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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide has a molecular weight of 1077.57 g/mol, XLogP of 9.44, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-4-(3,3-difluoropropoxy)-3-fluorobenzamide is sourced from PubChem (CID 178175052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).