2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid

C45H48ClFN6O5 — CID 156560202

IUPAC2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid
SMILESCOc1cc(Cn2ncc3c(-c4cccc(-c5cc(F)c(CNC[C@@H]6CCC(=O)N6)c(OC)c5)c4Cl)cccc32)c(C#N)cc1CN(C)C1CCC(CC(=O)O)CC1
InChIInChI=1S/C45H48ClFN6O5/c1-52(33-13-10-27(11-14-33)16-44(55)56)25-31-17-29(21-48)30(20-41(31)57-2)26-53-40-9-5-7-35(37(40)24-50-53)36-8-4-6-34(45(36)46)28-18-39(47)38(42(19-28)58-3)23-49-22-32-12-15-43(54)51-32/h4-9,17-20,24,27,32-33,49H,10-16,22-23,25-26H2,1-3H3,(H,51,54)(H,55,56)/t27?,32-,33?/m0/s1
InChIKeyFIIVUSFRFURNJI-YKBKWMQYSA-N
MW807.37 g/mol
LogP7.93
Rot. Bonds15

About 2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid

2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid (PubChem CID 156560202) has the molecular formula C45H48ClFN6O5 and a molecular weight of 807.37 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid
PubChem CID156560202
Molecular FormulaC45H48ClFN6O5
Molecular Weight807.37 g/mol
Exact Mass806.34
IUPAC Name2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid
SMILESCOc1cc(Cn2ncc3c(-c4cccc(-c5cc(F)c(CNC[C@@H]6CCC(=O)N6)c(OC)c5)c4Cl)cccc32)c(C#N)cc1CN(C)C1CCC(CC(=O)O)CC1
InChIInChI=1S/C45H48ClFN6O5/c1-52(33-13-10-27(11-14-33)16-44(55)56)25-31-17-29(21-48)30(20-41(31)57-2)26-53-40-9-5-7-35(37(40)24-50-53)36-8-4-6-34(45(36)46)28-18-39(47)38(42(19-28)58-3)23-49-22-32-12-15-43(54)51-32/h4-9,17-20,24,27,32-33,49H,10-16,22-23,25-26H2,1-3H3,(H,51,54)(H,55,56)/t27?,32-,33?/m0/s1
InChIKeyFIIVUSFRFURNJI-YKBKWMQYSA-N
XLogP7.93
TPSA141.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.37
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid (CID 156560202) is 2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid is COc1cc(Cn2ncc3c(-c4cccc(-c5cc(F)c(CNC[C@@H]6CCC(=O)N6)c(OC)c5)c4Cl)cccc32)c(C#N)cc1CN(C)C1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?
The InChIKey is FIIVUSFRFURNJI-YKBKWMQYSA-N. The full InChI is InChI=1S/C45H48ClFN6O5/c1-52(33-13-10-27(11-14-33)16-44(55)56)25-31-17-29(21-48)30(20-41(31)57-2)26-53-40-9-5-7-35(37(40)24-50-53)36-8-4-6-34(45(36)46)28-18-39(47)38(42(19-28)58-3)23-49-22-32-12-15-43(54)51-32/h4-9,17-20,24,27,32-33,49H,10-16,22-23,25-26H2,1-3H3,(H,51,54)(H,55,56)/t27?,32-,33?/m0/s1.
What are the key properties of 2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid?
2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid has a molecular weight of 807.37 g/mol, XLogP of 7.93, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-5-cyano-2-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 156560202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).