2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C56H61ClF4N8O7 — CID 178175080

About 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178175080) has the molecular formula C56H61ClF4N8O7 and a molecular weight of 1069.60 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178175080
• Molecular Formula: C56H61ClF4N8O7
• Molecular Weight: 1069.60 g/mol
• Exact Mass: 1068.43
• IUPAC Name: 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)OC1(CNC1CCC(C(=O)N2C3CCC2CC(N2CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC2)C3)CC1)c1ccccc1
• InChI: InChI=1S/C56H61ClF4N8O7/c1-29-44-42(27-40(59)48(57)47(44)46-37(52(62)72)14-15-41(49(46)60)75-23-22-70)76-56(29,32-6-4-3-5-7-32)28-63-33-10-8-31(9-11-33)54(73)69-34-12-13-35(69)25-36(24-34)67-19-16-30(17-20-67)45-39(58)26-38-51(50(45)61)66(2)65-53(38)68-21-18-43(71)64-55(68)74/h3-7,14-15,26-27,29-31,33-36,63,70H,8-13,16-25,28H2,1-2H3,(H2,62,72)(H,64,71,74)
• InChIKey: MFASIGPVSMVBMW-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 184.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.60
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The IUPAC name of 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178175080) is 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)OC1(CNC1CCC(C(=O)N2C3CCC2CC(N2CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC2)C3)CC1)c1ccccc1.

What is the InChIKey of 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The InChIKey is MFASIGPVSMVBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61ClF4N8O7/c1-29-44-42(27-40(59)48(57)47(44)46-37(52(62)72)14-15-41(49(46)60)75-23-22-70)76-56(29,32-6-4-3-5-7-32)28-63-33-10-8-31(9-11-33)54(73)69-34-12-13-35(69)25-36(24-34)67-19-16-30(17-20-67)45-39(58)26-38-51(50(45)61)66(2)65-53(38)68-21-18-43(71)64-55(68)74/h3-7,14-15,26-27,29-31,33-36,63,70H,8-13,16-25,28H2,1-2H3,(H2,62,72)(H,64,71,74).

What are the key properties of 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1069.60 g/mol, XLogP of 8.31, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178175080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).