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

C56H65ClF2N8O7 — CID 178175385

About 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]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-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178175385) has the molecular formula C56H65ClF2N8O7 and a molecular weight of 1035.63 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-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-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178175385
• Molecular Formula: C56H65ClF2N8O7
• Molecular Weight: 1035.63 g/mol
• Exact Mass: 1034.46
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]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)C3CCC(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]1c1ccc2c(N3CCC(=O)NC3=O)nn(C)c2c1
• InChI: InChI=1S/C56H65ClF2N8O7/c1-32-29-65(21-19-39(32)36-11-14-40-43(27-36)64(3)63-53(40)67-24-20-46(69)62-55(67)72)30-34-17-22-66(23-18-34)54(71)35-9-12-38(13-10-35)61-31-56(37-7-5-4-6-8-37)33(2)47-45(74-56)28-42(58)50(57)49(47)48-41(52(60)70)15-16-44(51(48)59)73-26-25-68/h4-8,11,14-16,27-28,32-35,38-39,61,68H,9-10,12-13,17-26,29-31H2,1-3H3,(H2,60,70)(H,62,69,72)/t32-,33-,35?,38?,39+,56-/m0/s1
• InChIKey: JQCUOIZZPPHEMG-NAFAFVLKSA-N
• XLogP: 7.99
• TPSA: 184.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.63
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-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-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178175385) is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-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-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-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-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]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)C3CCC(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]1c1ccc2c(N3CCC(=O)NC3=O)nn(C)c2c1.

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

The InChIKey is JQCUOIZZPPHEMG-NAFAFVLKSA-N. The full InChI is InChI=1S/C56H65ClF2N8O7/c1-32-29-65(21-19-39(32)36-11-14-40-43(27-36)64(3)63-53(40)67-24-20-46(69)62-55(67)72)30-34-17-22-66(23-18-34)54(71)35-9-12-38(13-10-35)61-31-56(37-7-5-4-6-8-37)33(2)47-45(74-56)28-42(58)50(57)49(47)48-41(52(60)70)15-16-44(51(48)59)73-26-25-68/h4-8,11,14-16,27-28,32-35,38-39,61,68H,9-10,12-13,17-26,29-31H2,1-3H3,(H2,60,70)(H,62,69,72)/t32-,33-,35?,38?,39+,56-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]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-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-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 1035.63 g/mol, XLogP of 7.99, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-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 178175385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).