2-[(2S,3S)-5-chloro-2-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C55H58ClF4N9O6S — CID 178175610

About 2-[(2S,3S)-5-chloro-2-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]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-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178175610) has the molecular formula C55H58ClF4N9O6S and a molecular weight of 1084.64 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]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-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178175610
• Molecular Formula: C55H58ClF4N9O6S
• Molecular Weight: 1084.64 g/mol
• Exact Mass: 1083.39
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]-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(CN[C@H]1CCc2nc(N3CCC(CN4CCC(c5c(F)cc6c(N7CCC(=O)NC7=O)nn(C)c6c5F)CC4)CC3)sc2C1)c1ccccc1
• InChI: InChI=1S/C55H58ClF4N9O6S/c1-29-43-40(26-37(58)47(56)46(43)45-34(51(61)72)9-11-39(48(45)59)74-23-22-70)75-55(29,32-6-4-3-5-7-32)28-62-33-8-10-38-41(24-33)76-54(63-38)68-19-12-30(13-20-68)27-67-17-14-31(15-18-67)44-36(57)25-35-50(49(44)60)66(2)65-52(35)69-21-16-42(71)64-53(69)73/h3-7,9,11,25-26,29-31,33,62,70H,8,10,12-24,27-28H2,1-2H3,(H2,61,72)(H,64,71,73)/t29-,33-,55-/m0/s1
• InChIKey: FOAFSHINSHWHDL-VNUNDBEVSA-N
• XLogP: 8.46
• TPSA: 180.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.64
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]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-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178175610) is 2-[(2S,3S)-5-chloro-2-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]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-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]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-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]-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(CN[C@H]1CCc2nc(N3CCC(CN4CCC(c5c(F)cc6c(N7CCC(=O)NC7=O)nn(C)c6c5F)CC4)CC3)sc2C1)c1ccccc1.

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

The InChIKey is FOAFSHINSHWHDL-VNUNDBEVSA-N. The full InChI is InChI=1S/C55H58ClF4N9O6S/c1-29-43-40(26-37(58)47(56)46(43)45-34(51(61)72)9-11-39(48(45)59)74-23-22-70)75-55(29,32-6-4-3-5-7-32)28-62-33-8-10-38-41(24-33)76-54(63-38)68-19-12-30(13-20-68)27-67-17-14-31(15-18-67)44-36(57)25-35-50(49(44)60)66(2)65-52(35)69-21-16-42(71)64-53(69)73/h3-7,9,11,25-26,29-31,33,62,70H,8,10,12-24,27-28H2,1-2H3,(H2,61,72)(H,64,71,73)/t29-,33-,55-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]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-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1084.64 g/mol, XLogP of 8.46, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[(6S)-2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178175610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).