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

C54H60ClF4N9O7 — CID 178176107

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

2-[5-chloro-2-[[[6-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-3-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178176107) has the molecular formula C54H60ClF4N9O7 and a molecular weight of 1058.57 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[6-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-3-yl]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-[[[6-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-3-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178176107
• Molecular Formula: C54H60ClF4N9O7
• Molecular Weight: 1058.57 g/mol
• Exact Mass: 1057.42
• IUPAC Name: 2-[5-chloro-2-[[[6-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-3-yl]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)N2CCC(CN3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)NC1)c1ccccc1
• InChI: InChI=1S/C54H60ClF4N9O7/c1-29-42-40(25-37(57)46(55)45(42)44-34(50(60)71)9-11-39(47(44)58)74-23-22-69)75-54(29,32-6-4-3-5-7-32)28-62-33-8-10-38(61-26-33)52(72)67-19-12-30(13-20-67)27-66-17-14-31(15-18-66)43-36(56)24-35-49(48(43)59)65(2)64-51(35)68-21-16-41(70)63-53(68)73/h3-7,9,11,24-25,29-31,33,38,61-62,69H,8,10,12-23,26-28H2,1-2H3,(H2,60,71)(H,63,70,73)
• InChIKey: NUPJALOBPOFMEO-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 196.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.57
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[[6-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-3-yl]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-[[[6-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-3-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178176107) is 2-[5-chloro-2-[[[6-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-3-yl]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-[[[6-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-3-yl]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-[[[6-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-3-yl]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)N2CCC(CN3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)NC1)c1ccccc1.

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

The InChIKey is NUPJALOBPOFMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60ClF4N9O7/c1-29-42-40(25-37(57)46(55)45(42)44-34(50(60)71)9-11-39(47(44)58)74-23-22-69)75-54(29,32-6-4-3-5-7-32)28-62-33-8-10-38(61-26-33)52(72)67-19-12-30(13-20-67)27-66-17-14-31(15-18-66)43-36(56)24-35-49(48(43)59)65(2)64-51(35)68-21-16-41(70)63-53(68)73/h3-7,9,11,24-25,29-31,33,38,61-62,69H,8,10,12-23,26-28H2,1-2H3,(H2,60,71)(H,63,70,73).

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

2-[5-chloro-2-[[[6-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-3-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1058.57 g/mol, XLogP of 6.59, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[[6-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-3-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178176107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).