2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C48H50ClF2N7O6 — CID 178175291

IUPAC2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]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)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC(c5cccc6c(N7CCC(=O)NC7=O)nn(C)c56)CC4)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C48H50ClF2N7O6/c1-26-38-36(24-34(50)41(49)40(38)39-32(44(52)60)16-17-35(63-3)42(39)51)64-48(26,29-8-5-4-6-9-29)25-53-30-14-12-28(13-15-30)46(61)57-21-18-27(19-22-57)31-10-7-11-33-43(31)56(2)55-45(33)58-23-20-37(59)54-47(58)62/h4-11,16-17,24,26-28,30,53H,12-15,18-23,25H2,1-3H3,(H2,52,60)(H,54,59,62)
InChIKeyPLGKXALPEQVRHF-UHFFFAOYSA-N
MW894.42 g/mol
LogP7.67
Rot. Bonds10

About 2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178175291) has the molecular formula C48H50ClF2N7O6 and a molecular weight of 894.42 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound Name2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
PubChem CID178175291
Molecular FormulaC48H50ClF2N7O6
Molecular Weight894.42 g/mol
Exact Mass893.35
IUPAC Name2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]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)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC(c5cccc6c(N7CCC(=O)NC7=O)nn(C)c56)CC4)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C48H50ClF2N7O6/c1-26-38-36(24-34(50)41(49)40(38)39-32(44(52)60)16-17-35(63-3)42(39)51)64-48(26,29-8-5-4-6-9-29)25-53-30-14-12-28(13-15-30)46(61)57-21-18-27(19-22-57)31-10-7-11-33-43(31)56(2)55-45(33)58-23-20-37(59)54-47(58)62/h4-11,16-17,24,26-28,30,53H,12-15,18-23,25H2,1-3H3,(H2,52,60)(H,54,59,62)
InChIKeyPLGKXALPEQVRHF-UHFFFAOYSA-N
XLogP7.67
TPSA161.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.42
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide with MolForge

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Related Compounds

2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-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 178174689
2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-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 178174889
2-[(3S)-5-chloro-2-[[[1-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 178175668
2-[5-chloro-2-[[[4-[4-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178174913
2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 178174737
2-[4-carbamoyl-3-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-2-fluorophenoxy]acetic acid
CID 178176126
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
2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 178174707
2-[5-chloro-2-[[[4-[4-[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178175315
2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-4-(3,3-difluoropropoxy)-3-fluorobenzamide
CID 178175052
2-[5-chloro-2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178175183
4-amino-2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
CID 178174624

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]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-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178175291) is 2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]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-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]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-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]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)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC(c5cccc6c(N7CCC(=O)NC7=O)nn(C)c56)CC4)CC2)(c2ccccc2)O3)c1F.
What is the InChIKey of 2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The InChIKey is PLGKXALPEQVRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50ClF2N7O6/c1-26-38-36(24-34(50)41(49)40(38)39-32(44(52)60)16-17-35(63-3)42(39)51)64-48(26,29-8-5-4-6-9-29)25-53-30-14-12-28(13-15-30)46(61)57-21-18-27(19-22-57)31-10-7-11-33-43(31)56(2)55-45(33)58-23-20-37(59)54-47(58)62/h4-11,16-17,24,26-28,30,53H,12-15,18-23,25H2,1-3H3,(H2,52,60)(H,54,59,62).
What are the key properties of 2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]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 894.42 g/mol, XLogP of 7.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]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 178175291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).