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

C44H43ClF3N7O7 — CID 178175640

IUPAC2-[(2S,3S)-5-chloro-2-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESC[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CNC(=O)CN1CCC(c2c(F)ccc3c(N4CCC(=O)NC4=O)nn(C)c23)CC1)c1ccccc1
InChIInChI=1S/C44H43ClF3N7O7/c1-23-34-31(20-29(47)38(45)37(34)36-26(41(49)59)9-11-30(39(36)48)61-19-18-56)62-44(23,25-6-4-3-5-7-25)22-50-33(58)21-54-15-12-24(13-16-54)35-28(46)10-8-27-40(35)53(2)52-42(27)55-17-14-32(57)51-43(55)60/h3-11,20,23-24,56H,12-19,21-22H2,1-2H3,(H2,49,59)(H,50,58)(H,51,57,60)/t23-,44-/m0/s1
InChIKeyZXGFNTQDAYBTCO-XAKVIBMASA-N
MW874.32 g/mol
LogP5.61
Rot. Bonds12

About 2-[(2S,3S)-5-chloro-2-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]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-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178175640) has the molecular formula C44H43ClF3N7O7 and a molecular weight of 874.32 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name2-[(2S,3S)-5-chloro-2-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
PubChem CID178175640
Molecular FormulaC44H43ClF3N7O7
Molecular Weight874.32 g/mol
Exact Mass873.29
IUPAC Name2-[(2S,3S)-5-chloro-2-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESC[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CNC(=O)CN1CCC(c2c(F)ccc3c(N4CCC(=O)NC4=O)nn(C)c23)CC1)c1ccccc1
InChIInChI=1S/C44H43ClF3N7O7/c1-23-34-31(20-29(47)38(45)37(34)36-26(41(49)59)9-11-30(39(36)48)61-19-18-56)62-44(23,25-6-4-3-5-7-25)22-50-33(58)21-54-15-12-24(13-16-54)35-28(46)10-8-27-40(35)53(2)52-42(27)55-17-14-32(57)51-43(55)60/h3-11,20,23-24,56H,12-19,21-22H2,1-2H3,(H2,49,59)(H,50,58)(H,51,57,60)/t23-,44-/m0/s1
InChIKeyZXGFNTQDAYBTCO-XAKVIBMASA-N
XLogP5.61
TPSA181.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.32
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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-[(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]-1-bicyclo[2.2.1]heptanyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178175722
2-[5-chloro-2-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178176183
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]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178174661
2-[(2S,3S)-5-chloro-2-[[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178175415
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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178175777
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]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178174831
2-[5-chloro-2-[[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178175460
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-[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
2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178175080
2-[5-chloro-2-[[[6-[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]piperidin-3-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 178176107

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]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-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178175640) is 2-[(2S,3S)-5-chloro-2-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]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-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]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-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]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(CNC(=O)CN1CCC(c2c(F)ccc3c(N4CCC(=O)NC4=O)nn(C)c23)CC1)c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-5-chloro-2-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The InChIKey is ZXGFNTQDAYBTCO-XAKVIBMASA-N. The full InChI is InChI=1S/C44H43ClF3N7O7/c1-23-34-31(20-29(47)38(45)37(34)36-26(41(49)59)9-11-30(39(36)48)61-19-18-56)62-44(23,25-6-4-3-5-7-25)22-50-33(58)21-54-15-12-24(13-16-54)35-28(46)10-8-27-40(35)53(2)52-42(27)55-17-14-32(57)51-43(55)60/h3-11,20,23-24,56H,12-19,21-22H2,1-2H3,(H2,49,59)(H,50,58)(H,51,57,60)/t23-,44-/m0/s1.
What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]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-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 874.32 g/mol, XLogP of 5.61, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-5-chloro-2-[[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]acetyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178175640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).