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

C58H67ClF2N8O7 — CID 178175542

About 2-[(2S,3S)-5-chloro-2-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[(2S,3S)-5-chloro-2-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178175542) has the molecular formula C58H67ClF2N8O7 and a molecular weight of 1061.67 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-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-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178175542
• Molecular Formula: C58H67ClF2N8O7
• Molecular Weight: 1061.67 g/mol
• Exact Mass: 1060.48
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CCNC1CCC(C(=O)N2CCC(CN3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C6CC6)c5c4)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C58H67ClF2N8O7/c1-34-49-47(32-44(60)52(59)51(49)50-43(54(62)72)15-16-46(53(50)61)75-30-29-70)76-58(34,39-5-3-2-4-6-39)22-23-63-40-10-7-37(8-11-40)56(73)67-26-17-35(18-27-67)33-66-24-19-36(20-25-66)38-9-14-42-45(31-38)69(41-12-13-41)65-55(42)68-28-21-48(71)64-57(68)74/h2-6,9,14-16,31-32,34-37,40-41,63,70H,7-8,10-13,17-30,33H2,1H3,(H2,62,72)(H,64,71,74)/t34-,37?,40?,58-/m0/s1
• InChIKey: IPKAVLCZSBHXNV-PCPSRRSNSA-N
• XLogP: 8.93
• TPSA: 184.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.67
LogP ≤ 5	8.93
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-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-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-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178175542) is 2-[(2S,3S)-5-chloro-2-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-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-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-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-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CCNC1CCC(C(=O)N2CCC(CN3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C6CC6)c5c4)CC3)CC2)CC1)c1ccccc1.

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

The InChIKey is IPKAVLCZSBHXNV-PCPSRRSNSA-N. The full InChI is InChI=1S/C58H67ClF2N8O7/c1-34-49-47(32-44(60)52(59)51(49)50-43(54(62)72)15-16-46(53(50)61)75-30-29-70)76-58(34,39-5-3-2-4-6-39)22-23-63-40-10-7-37(8-11-40)56(73)67-26-17-35(18-27-67)33-66-24-19-36(20-25-66)38-9-14-42-45(31-38)69(41-12-13-41)65-55(42)68-28-21-48(71)64-57(68)74/h2-6,9,14-16,31-32,34-37,40-41,63,70H,7-8,10-13,17-30,33H2,1H3,(H2,62,72)(H,64,71,74)/t34-,37?,40?,58-/m0/s1.

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

2-[(2S,3S)-5-chloro-2-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1061.67 g/mol, XLogP of 8.93, 16 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-[2-[[4-[4-[[4-[1-cyclopropyl-3-(2,4-dioxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]ethyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178175542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).