2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide

C58H69ClF2N8O7 — CID 178174642

IUPAC2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide
SMILESCNC(=O)c1ccc(OCCOC)c(F)c1-c1c(Cl)c(F)cc2c1[C@H](C)[C@@](CNC1CCC(C(=O)N3CCC(CN4CC[C@@H](c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)[C@@H](C)C4)CC3)CC1)(c1ccccc1)O2
InChIInChI=1S/C58H69ClF2N8O7/c1-34-31-67(23-21-41(34)38-13-16-42-45(29-38)66(4)65-54(42)69-26-22-48(70)64-57(69)73)32-36-19-24-68(25-20-36)56(72)37-11-14-40(15-12-37)63-33-58(39-9-7-6-8-10-39)35(2)49-47(76-58)30-44(60)52(59)51(49)50-43(55(71)62-3)17-18-46(53(50)61)75-28-27-74-5/h6-10,13,16-18,29-30,34-37,40-41,63H,11-12,14-15,19-28,31-33H2,1-5H3,(H,62,71)(H,64,70,73)/t34-,35-,37?,40?,41+,58-/m0/s1
InChIKeyNCJACYAJUNUKKJ-PQLTWCAOSA-N
MW1063.69 g/mol
LogP8.91
Rot. Bonds15

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

2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide (PubChem CID 178174642) has the molecular formula C58H69ClF2N8O7 and a molecular weight of 1063.69 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide.

Molecular Properties

Compound Name2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide
PubChem CID178174642
Molecular FormulaC58H69ClF2N8O7
Molecular Weight1063.69 g/mol
Exact Mass1062.49
IUPAC Name2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide
SMILESCNC(=O)c1ccc(OCCOC)c(F)c1-c1c(Cl)c(F)cc2c1[C@H](C)[C@@](CNC1CCC(C(=O)N3CCC(CN4CC[C@@H](c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)[C@@H](C)C4)CC3)CC1)(c1ccccc1)O2
InChIInChI=1S/C58H69ClF2N8O7/c1-34-31-67(23-21-41(34)38-13-16-42-45(29-38)66(4)65-54(42)69-26-22-48(70)64-57(69)73)32-36-19-24-68(25-20-36)56(72)37-11-14-40(15-12-37)63-33-58(39-9-7-6-8-10-39)35(2)49-47(76-58)30-44(60)52(59)51(49)50-43(55(71)62-3)17-18-46(53(50)61)75-28-27-74-5/h6-10,13,16-18,29-30,34-37,40-41,63H,11-12,14-15,19-28,31-33H2,1-5H3,(H,62,71)(H,64,70,73)/t34-,35-,37?,40?,41+,58-/m0/s1
InChIKeyNCJACYAJUNUKKJ-PQLTWCAOSA-N
XLogP8.91
TPSA159.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.69
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide?
The IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide (CID 178174642) is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide.
What is the SMILES notation for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide?
The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide is CNC(=O)c1ccc(OCCOC)c(F)c1-c1c(Cl)c(F)cc2c1[C@H](C)[C@@](CNC1CCC(C(=O)N3CCC(CN4CC[C@@H](c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)[C@@H](C)C4)CC3)CC1)(c1ccccc1)O2.
What is the InChIKey of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide?
The InChIKey is NCJACYAJUNUKKJ-PQLTWCAOSA-N. The full InChI is InChI=1S/C58H69ClF2N8O7/c1-34-31-67(23-21-41(34)38-13-16-42-45(29-38)66(4)65-54(42)69-26-22-48(70)64-57(69)73)32-36-19-24-68(25-20-36)56(72)37-11-14-40(15-12-37)63-33-58(39-9-7-6-8-10-39)35(2)49-47(76-58)30-44(60)52(59)51(49)50-43(55(71)62-3)17-18-46(53(50)61)75-28-27-74-5/h6-10,13,16-18,29-30,34-37,40-41,63H,11-12,14-15,19-28,31-33H2,1-5H3,(H,62,71)(H,64,70,73)/t34-,35-,37?,40?,41+,58-/m0/s1.
What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide?
2-[(2S,3S)-5-chloro-2-[[[4-[4-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide has a molecular weight of 1063.69 g/mol, XLogP of 8.91, 15 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-[[(3R,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)-N-methylbenzamide is sourced from PubChem (CID 178174642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).