4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid

C40H42Cl2FN5O6 — CID 167201355

IUPAC4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(Cn2ncc3c(-c4cccc(-c5cc(F)c(CNC(N)=O)c(OC)c5)c4Cl)cccc32)c(Cl)cc1CN(CCO)C1CCC(C(=O)O)CC1
InChIInChI=1S/C40H42Cl2FN5O6/c1-53-36-18-25(33(41)15-26(36)21-47(13-14-49)27-11-9-23(10-12-27)39(50)51)22-48-35-8-4-6-29(31(35)20-46-48)30-7-3-5-28(38(30)42)24-16-34(43)32(19-45-40(44)52)37(17-24)54-2/h3-8,15-18,20,23,27,49H,9-14,19,21-22H2,1-2H3,(H,50,51)(H3,44,45,52)
InChIKeyIQXWMCKDLDFZLT-UHFFFAOYSA-N
MW778.71 g/mol
LogP7.49
Rot. Bonds14

About 4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid

4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 167201355) has the molecular formula C40H42Cl2FN5O6 and a molecular weight of 778.71 g/mol. Its IUPAC name is 4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid
PubChem CID167201355
Molecular FormulaC40H42Cl2FN5O6
Molecular Weight778.71 g/mol
Exact Mass777.25
IUPAC Name4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(Cn2ncc3c(-c4cccc(-c5cc(F)c(CNC(N)=O)c(OC)c5)c4Cl)cccc32)c(Cl)cc1CN(CCO)C1CCC(C(=O)O)CC1
InChIInChI=1S/C40H42Cl2FN5O6/c1-53-36-18-25(33(41)15-26(36)21-47(13-14-49)27-11-9-23(10-12-27)39(50)51)22-48-35-8-4-6-29(31(35)20-46-48)30-7-3-5-28(38(30)42)24-16-34(43)32(19-45-40(44)52)37(17-24)54-2/h3-8,15-18,20,23,27,49H,9-14,19,21-22H2,1-2H3,(H,50,51)(H3,44,45,52)
InChIKeyIQXWMCKDLDFZLT-UHFFFAOYSA-N
XLogP7.49
TPSA152.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.71
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid (CID 167201355) is 4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid is COc1cc(Cn2ncc3c(-c4cccc(-c5cc(F)c(CNC(N)=O)c(OC)c5)c4Cl)cccc32)c(Cl)cc1CN(CCO)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is IQXWMCKDLDFZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl2FN5O6/c1-53-36-18-25(33(41)15-26(36)21-47(13-14-49)27-11-9-23(10-12-27)39(50)51)22-48-35-8-4-6-29(31(35)20-46-48)30-7-3-5-28(38(30)42)24-16-34(43)32(19-45-40(44)52)37(17-24)54-2/h3-8,15-18,20,23,27,49H,9-14,19,21-22H2,1-2H3,(H,50,51)(H3,44,45,52).
What are the key properties of 4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid?
4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 778.71 g/mol, XLogP of 7.49, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[3-[4-[(carbamoylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]indazol-1-yl]methyl]-5-chloro-2-methoxyphenyl]methyl-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167201355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).