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

C53H60ClF2N9O6 — CID 178175668

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

2-[(3S)-5-chloro-2-[[[1-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178175668) has the molecular formula C53H60ClF2N9O6 and a molecular weight of 992.57 g/mol. Its IUPAC name is 2-[(3S)-5-chloro-2-[[[1-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[(3S)-5-chloro-2-[[[1-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178175668
• Molecular Formula: C53H60ClF2N9O6
• Molecular Weight: 992.57 g/mol
• Exact Mass: 991.43
• IUPAC Name: 2-[(3S)-5-chloro-2-[[[1-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]methyl]-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(CNC2CCN(C(=O)C4CCN(CC5CCN(c6cccc7c(N8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C53H60ClF2N9O6/c1-31-43-41(28-38(55)46(54)45(43)44-36(49(57)67)12-13-40(70-3)47(44)56)71-53(31,34-8-5-4-6-9-34)30-58-35-18-25-64(26-19-35)51(68)33-16-21-62(22-17-33)29-32-14-23-63(24-15-32)39-11-7-10-37-48(39)61(2)60-50(37)65-27-20-42(66)59-52(65)69/h4-13,28,31-33,35,58H,14-27,29-30H2,1-3H3,(H2,57,67)(H,59,66,69)/t31-,53?/m0/s1
• InChIKey: ADBSNYMHBNESFV-YOPHAOTISA-N
• XLogP: 7.33
• TPSA: 167.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.57
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-5-chloro-2-[[[1-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178175668) is 2-[(3S)-5-chloro-2-[[[1-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

What is the SMILES notation for 2-[(3S)-5-chloro-2-[[[1-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The canonical SMILES for 2-[(3S)-5-chloro-2-[[[1-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]methyl]-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(CNC2CCN(C(=O)C4CCN(CC5CCN(c6cccc7c(N8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)CC2)(c2ccccc2)O3)c1F.

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

The InChIKey is ADBSNYMHBNESFV-YOPHAOTISA-N. The full InChI is InChI=1S/C53H60ClF2N9O6/c1-31-43-41(28-38(55)46(54)45(43)44-36(49(57)67)12-13-40(70-3)47(44)56)71-53(31,34-8-5-4-6-9-34)30-58-35-18-25-64(26-19-35)51(68)33-16-21-62(22-17-33)29-32-14-23-63(24-15-32)39-11-7-10-37-48(39)61(2)60-50(37)65-27-20-42(66)59-52(65)69/h4-13,28,31-33,35,58H,14-27,29-30H2,1-3H3,(H2,57,67)(H,59,66,69)/t31-,53?/m0/s1.

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

2-[(3S)-5-chloro-2-[[[1-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 992.57 g/mol, XLogP of 7.33, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-chloro-2-[[[1-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178175668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).