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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide

C56H63ClF4N8O7 — CID 178174704

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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide

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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide (PubChem CID 178174704) has the molecular formula C56H63ClF4N8O7 and a molecular weight of 1071.61 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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
• PubChem CID: 178174704
• Molecular Formula: C56H63ClF4N8O7
• Molecular Weight: 1071.61 g/mol
• Exact Mass: 1070.44
• 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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
• SMILES: COCCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C(C)C(CNC2CCC(C)(C(=O)N4CCC(N5CCC(c6c(F)cc7c(N8CCC(=O)NC8=O)nn(C)c7c6F)CC5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C56H63ClF4N8O7/c1-31-43-41(29-39(59)47(57)46(43)45-36(51(62)71)10-11-40(48(45)60)75-27-26-74-4)76-56(31,33-8-6-5-7-9-33)30-63-34-12-19-55(2,20-13-34)53(72)68-23-16-35(17-24-68)67-21-14-32(15-22-67)44-38(58)28-37-50(49(44)61)66(3)65-52(37)69-25-18-42(70)64-54(69)73/h5-11,28-29,31-32,34-35,63H,12-27,30H2,1-4H3,(H2,62,71)(H,64,70,73)
• InChIKey: ITMLXZJYKZJEEM-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 173.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.61
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide (CID 178174704) 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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C(C)C(CNC2CCC(C)(C(=O)N4CCC(N5CCC(c6c(F)cc7c(N8CCC(=O)NC8=O)nn(C)c7c6F)CC5)CC4)CC2)(c2ccccc2)O3)c1F.

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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The InChIKey is ITMLXZJYKZJEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63ClF4N8O7/c1-31-43-41(29-39(59)47(57)46(43)45-36(51(62)71)10-11-40(48(45)60)75-27-26-74-4)76-56(31,33-8-6-5-7-9-33)30-63-34-12-19-55(2,20-13-34)53(72)68-23-16-35(17-24-68)67-21-14-32(15-22-67)44-38(58)28-37-50(49(44)61)66(3)65-52(37)69-25-18-42(70)64-54(69)73/h5-11,28-29,31-32,34-35,63H,12-27,30H2,1-4H3,(H2,62,71)(H,64,70,73).

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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide has a molecular weight of 1071.61 g/mol, XLogP of 8.82, 14 rotatable bonds, 3 hydrogen bond donors, and 11 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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 178174704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).