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

C52H54ClF2N9O6 — CID 178175761

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

2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrazol-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178175761) has the molecular formula C52H54ClF2N9O6 and a molecular weight of 974.51 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrazol-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-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-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrazol-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178175761
• Molecular Formula: C52H54ClF2N9O6
• Molecular Weight: 974.51 g/mol
• Exact Mass: 973.39
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrazol-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]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@@](CNC2CCC(C(=O)N4CCC(Cn5cc(-c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)cn5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C52H54ClF2N9O6/c1-29-43-41(24-38(54)46(53)45(43)44-37(48(56)66)15-16-40(69-3)47(44)55)70-52(29,34-7-5-4-6-8-34)28-57-35-12-9-31(10-13-35)50(67)62-20-17-30(18-21-62)26-63-27-33(25-58-63)32-11-14-36-39(23-32)61(2)60-49(36)64-22-19-42(65)59-51(64)68/h4-8,11,14-16,23-25,27,29-31,35,57H,9-10,12-13,17-22,26,28H2,1-3H3,(H2,56,66)(H,59,65,68)/t29-,31?,35?,52-/m0/s1
• InChIKey: FSCVURNUBNFSKA-RQISVKCFSA-N
• XLogP: 8.07
• TPSA: 178.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.51
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrazol-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-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-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrazol-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178175761) is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrazol-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-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-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrazol-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-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-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrazol-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]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@@](CNC2CCC(C(=O)N4CCC(Cn5cc(-c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)cn5)CC4)CC2)(c2ccccc2)O3)c1F.

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

The InChIKey is FSCVURNUBNFSKA-RQISVKCFSA-N. The full InChI is InChI=1S/C52H54ClF2N9O6/c1-29-43-41(24-38(54)46(53)45(43)44-37(48(56)66)15-16-40(69-3)47(44)55)70-52(29,34-7-5-4-6-8-34)28-57-35-12-9-31(10-13-35)50(67)62-20-17-30(18-21-62)26-63-27-33(25-58-63)32-11-14-36-39(23-32)61(2)60-49(36)64-22-19-42(65)59-51(64)68/h4-8,11,14-16,23-25,27,29-31,35,57H,9-10,12-13,17-22,26,28H2,1-3H3,(H2,56,66)(H,59,65,68)/t29-,31?,35?,52-/m0/s1.

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

2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrazol-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 974.51 g/mol, XLogP of 8.07, 12 rotatable bonds, 3 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-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrazol-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178175761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).