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

C56H63ClF4N8O8 — CID 178175609

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

2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3S,4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-hydroxycyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178175609) has the molecular formula C56H63ClF4N8O8 and a molecular weight of 1087.61 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3S,4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-hydroxycyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3S,4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-hydroxycyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178175609
• Molecular Formula: C56H63ClF4N8O8
• Molecular Weight: 1087.61 g/mol
• Exact Mass: 1086.44
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3S,4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-hydroxycyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: C[C@@H]1CN(CC2CCN(C(=O)C3(O)CCC(NC[C@]4(c5ccccc5)Oc5cc(F)c(Cl)c(-c6c(C(N)=O)ccc(OCCO)c6F)c5[C@@H]4C)CC3)CC2)CC[C@@H]1c1c(F)cc2c(N3CCC(=O)NC3=O)nn(C)c2c1F
• InChI: InChI=1S/C56H63ClF4N8O8/c1-30-27-67(19-15-35(30)44-38(58)25-37-50(49(44)61)66(3)65-52(37)69-22-16-42(71)64-54(69)74)28-32-13-20-68(21-14-32)53(73)55(75)17-11-34(12-18-55)63-29-56(33-7-5-4-6-8-33)31(2)43-41(77-56)26-39(59)47(57)46(43)45-36(51(62)72)9-10-40(48(45)60)76-24-23-70/h4-10,25-26,30-32,34-35,63,70,75H,11-24,27-29H2,1-3H3,(H2,62,72)(H,64,71,74)/t30-,31+,34?,35+,55?,56+/m1/s1
• InChIKey: HFJZUOCLWAOSAC-RRXRIVQYSA-N
• XLogP: 7.39
• TPSA: 204.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.61
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3S,4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-hydroxycyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178175609) is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3S,4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-hydroxycyclohexyl]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-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3S,4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-hydroxycyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3S,4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-hydroxycyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is C[C@@H]1CN(CC2CCN(C(=O)C3(O)CCC(NC[C@]4(c5ccccc5)Oc5cc(F)c(Cl)c(-c6c(C(N)=O)ccc(OCCO)c6F)c5[C@@H]4C)CC3)CC2)CC[C@@H]1c1c(F)cc2c(N3CCC(=O)NC3=O)nn(C)c2c1F.

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

The InChIKey is HFJZUOCLWAOSAC-RRXRIVQYSA-N. The full InChI is InChI=1S/C56H63ClF4N8O8/c1-30-27-67(19-15-35(30)44-38(58)25-37-50(49(44)61)66(3)65-52(37)69-22-16-42(71)64-54(69)74)28-32-13-20-68(21-14-32)53(73)55(75)17-11-34(12-18-55)63-29-56(33-7-5-4-6-8-33)31(2)43-41(77-56)26-39(59)47(57)46(43)45-36(51(62)72)9-10-40(48(45)60)76-24-23-70/h4-10,25-26,30-32,34-35,63,70,75H,11-24,27-29H2,1-3H3,(H2,62,72)(H,64,71,74)/t30-,31+,34?,35+,55?,56+/m1/s1.

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

2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3S,4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-hydroxycyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1087.61 g/mol, XLogP of 7.39, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3S,4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-hydroxycyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178175609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).