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

C44H44ClF2N7O6 — CID 178174626

IUPAC2-[(2S,3S)-5-chloro-2-[[[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCc4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C44H44ClF2N7O6/c1-23-35-33(20-30(46)38(45)37(35)36-29(40(48)56)15-16-32(59-3)39(36)47)60-44(23,26-7-5-4-6-8-26)22-50-27-12-10-25(11-13-27)42(57)49-21-24-9-14-28-31(19-24)53(2)52-41(28)54-18-17-34(55)51-43(54)58/h4-9,14-16,19-20,23,25,27,50H,10-13,17-18,21-22H2,1-3H3,(H2,48,56)(H,49,57)(H,51,55,58)/t23-,25?,27?,44-/m0/s1
InChIKeyHYGRPANXWUPBMA-DZGQOWCTSA-N
MW840.33 g/mol
LogP6.58
Rot. Bonds11

About 2-[(2S,3S)-5-chloro-2-[[[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]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-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178174626) has the molecular formula C44H44ClF2N7O6 and a molecular weight of 840.33 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound Name2-[(2S,3S)-5-chloro-2-[[[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
PubChem CID178174626
Molecular FormulaC44H44ClF2N7O6
Molecular Weight840.33 g/mol
Exact Mass839.30
IUPAC Name2-[(2S,3S)-5-chloro-2-[[[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCc4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C44H44ClF2N7O6/c1-23-35-33(20-30(46)38(45)37(35)36-29(40(48)56)15-16-32(59-3)39(36)47)60-44(23,26-7-5-4-6-8-26)22-50-27-12-10-25(11-13-27)42(57)49-21-24-9-14-28-31(19-24)53(2)52-41(28)54-18-17-34(55)51-43(54)58/h4-9,14-16,19-20,23,25,27,50H,10-13,17-18,21-22H2,1-3H3,(H2,48,56)(H,49,57)(H,51,55,58)/t23-,25?,27?,44-/m0/s1
InChIKeyHYGRPANXWUPBMA-DZGQOWCTSA-N
XLogP6.58
TPSA169.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.33
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,3S)-5-chloro-2-[[[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]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-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178174626) is 2-[(2S,3S)-5-chloro-2-[[[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]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-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]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-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]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)NCc4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC2)(c2ccccc2)O3)c1F.
What is the InChIKey of 2-[(2S,3S)-5-chloro-2-[[[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The InChIKey is HYGRPANXWUPBMA-DZGQOWCTSA-N. The full InChI is InChI=1S/C44H44ClF2N7O6/c1-23-35-33(20-30(46)38(45)37(35)36-29(40(48)56)15-16-32(59-3)39(36)47)60-44(23,26-7-5-4-6-8-26)22-50-27-12-10-25(11-13-27)42(57)49-21-24-9-14-28-31(19-24)53(2)52-41(28)54-18-17-34(55)51-43(54)58/h4-9,14-16,19-20,23,25,27,50H,10-13,17-18,21-22H2,1-3H3,(H2,48,56)(H,49,57)(H,51,55,58)/t23-,25?,27?,44-/m0/s1.
What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]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-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 840.33 g/mol, XLogP of 6.58, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-5-chloro-2-[[[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178174626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).