5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C43H46ClF4N5O3 — CID 156559895

IUPAC5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(Cn2ncc3c(-c4cccc(-c5cc(F)c(CNCC6CCC(=O)N6)c(OC)c5)c4Cl)cccc32)c(C(F)(F)F)cc1CN(C)C1CCCCC1
InChIInChI=1S/C43H46ClF4N5O3/c1-52(30-9-5-4-6-10-30)24-28-17-36(43(46,47)48)27(20-39(28)55-2)25-53-38-14-8-12-32(34(38)23-50-53)33-13-7-11-31(42(33)44)26-18-37(45)35(40(19-26)56-3)22-49-21-29-15-16-41(54)51-29/h7-8,11-14,17-20,23,29-30,49H,4-6,9-10,15-16,21-22,24-25H2,1-3H3,(H,51,54)
InChIKeyBHHAPFFBZZPXHJ-UHFFFAOYSA-N
MW792.32 g/mol
LogP9.38
Rot. Bonds13

About 5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 156559895) has the molecular formula C43H46ClF4N5O3 and a molecular weight of 792.32 g/mol. Its IUPAC name is 5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID156559895
Molecular FormulaC43H46ClF4N5O3
Molecular Weight792.32 g/mol
Exact Mass791.32
IUPAC Name5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(Cn2ncc3c(-c4cccc(-c5cc(F)c(CNCC6CCC(=O)N6)c(OC)c5)c4Cl)cccc32)c(C(F)(F)F)cc1CN(C)C1CCCCC1
InChIInChI=1S/C43H46ClF4N5O3/c1-52(30-9-5-4-6-10-30)24-28-17-36(43(46,47)48)27(20-39(28)55-2)25-53-38-14-8-12-32(34(38)23-50-53)33-13-7-11-31(42(33)44)26-18-37(45)35(40(19-26)56-3)22-49-21-29-15-16-41(54)51-29/h7-8,11-14,17-20,23,29-30,49H,4-6,9-10,15-16,21-22,24-25H2,1-3H3,(H,51,54)
InChIKeyBHHAPFFBZZPXHJ-UHFFFAOYSA-N
XLogP9.38
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.32
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 156559895) is 5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(Cn2ncc3c(-c4cccc(-c5cc(F)c(CNCC6CCC(=O)N6)c(OC)c5)c4Cl)cccc32)c(C(F)(F)F)cc1CN(C)C1CCCCC1.
What is the InChIKey of 5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is BHHAPFFBZZPXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClF4N5O3/c1-52(30-9-5-4-6-10-30)24-28-17-36(43(46,47)48)27(20-39(28)55-2)25-53-38-14-8-12-32(34(38)23-50-53)33-13-7-11-31(42(33)44)26-18-37(45)35(40(19-26)56-3)22-49-21-29-15-16-41(54)51-29/h7-8,11-14,17-20,23,29-30,49H,4-6,9-10,15-16,21-22,24-25H2,1-3H3,(H,51,54).
What are the key properties of 5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 792.32 g/mol, XLogP of 9.38, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[2-chloro-3-[1-[[4-[[cyclohexyl(methyl)amino]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 156559895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).