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

C53H60ClF2N9O7 — CID 178174638

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

4-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide (PubChem CID 178174638) has the molecular formula C53H60ClF2N9O7 and a molecular weight of 1008.57 g/mol. Its IUPAC name is 4-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
• PubChem CID: 178174638
• Molecular Formula: C53H60ClF2N9O7
• Molecular Weight: 1008.57 g/mol
• Exact Mass: 1007.43
• IUPAC Name: 4-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
• SMILES: CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)cnc(OCCO)c2F)OC1(CNC1CCC(C(=O)N2CCC(N3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C53H60ClF2N9O7/c1-30-43-41(27-39(55)46(54)45(43)44-38(48(57)68)28-58-50(47(44)56)71-25-24-66)72-53(30,34-6-4-3-5-7-34)29-59-35-11-8-32(9-12-35)51(69)64-21-16-36(17-22-64)63-19-14-31(15-20-63)33-10-13-37-40(26-33)62(2)61-49(37)65-23-18-42(67)60-52(65)70/h3-7,10,13,26-28,30-32,35-36,59,66H,8-9,11-12,14-25,29H2,1-2H3,(H2,57,68)(H,60,67,70)
• InChIKey: STCORETUPJJCPM-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 197.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.57
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide (CID 178174638) is 4-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide.

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

The canonical SMILES for 4-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide is CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)cnc(OCCO)c2F)OC1(CNC1CCC(C(=O)N2CCC(N3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)CC1)c1ccccc1.

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

The InChIKey is STCORETUPJJCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60ClF2N9O7/c1-30-43-41(27-39(55)46(54)45(43)44-38(48(57)68)28-58-50(47(44)56)71-25-24-66)72-53(30,34-6-4-3-5-7-34)29-59-35-11-8-32(9-12-35)51(69)64-21-16-36(17-22-64)63-19-14-31(15-20-63)33-10-13-37-40(26-33)62(2)61-49(37)65-23-18-42(67)60-52(65)70/h3-7,10,13,26-28,30-32,35-36,59,66H,8-9,11-12,14-25,29H2,1-2H3,(H2,57,68)(H,60,67,70).

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

4-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide has a molecular weight of 1008.57 g/mol, XLogP of 6.89, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 178174638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).