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

C54H61ClF2N8O6 — CID 178175481

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

2-[(2S,3S)-5-chloro-2-[2-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178175481) has the molecular formula C54H61ClF2N8O6 and a molecular weight of 991.58 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[2-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[(2S,3S)-5-chloro-2-[2-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178175481
• Molecular Formula: C54H61ClF2N8O6
• Molecular Weight: 991.58 g/mol
• Exact Mass: 990.44
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[2-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CCNC2CCC(C(=O)N4CCCC(N5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)C4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C54H61ClF2N8O6/c1-31-45-43(29-40(56)48(55)47(45)46-39(50(58)67)17-18-42(70-3)49(46)57)71-54(31,35-8-5-4-6-9-35)22-23-59-36-14-11-33(12-15-36)52(68)64-24-7-10-37(30-64)63-25-19-32(20-26-63)34-13-16-38-41(28-34)62(2)61-51(38)65-27-21-44(66)60-53(65)69/h4-6,8-9,13,16-18,28-29,31-33,36-37,59H,7,10-12,14-15,19-27,30H2,1-3H3,(H2,58,67)(H,60,66,69)/t31-,33?,36?,37?,54-/m0/s1
• InChIKey: GSNDKCICMNHVIF-HBYAXQLTSA-N
• XLogP: 8.53
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.58
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3S)-5-chloro-2-[2-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178175481) is 2-[(2S,3S)-5-chloro-2-[2-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

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

The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[2-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CCNC2CCC(C(=O)N4CCCC(N5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)C4)CC2)(c2ccccc2)O3)c1F.

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

The InChIKey is GSNDKCICMNHVIF-HBYAXQLTSA-N. The full InChI is InChI=1S/C54H61ClF2N8O6/c1-31-45-43(29-40(56)48(55)47(45)46-39(50(58)67)17-18-42(70-3)49(46)57)71-54(31,35-8-5-4-6-9-35)22-23-59-36-14-11-33(12-15-36)52(68)64-24-7-10-37(30-64)63-25-19-32(20-26-63)34-13-16-38-41(28-34)62(2)61-51(38)65-27-21-44(66)60-53(65)69/h4-6,8-9,13,16-18,28-29,31-33,36-37,59H,7,10-12,14-15,19-27,30H2,1-3H3,(H2,58,67)(H,60,66,69)/t31-,33?,36?,37?,54-/m0/s1.

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

2-[(2S,3S)-5-chloro-2-[2-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 991.58 g/mol, XLogP of 8.53, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[2-[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178175481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).