4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C58H49F3N12O3 — CID 165411642

IUPAC4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2Cn2cnnc2-c2ccccc2-c2cc(C3CC3)nc(N3Cc4ccc(CNCC5(O)CCC5)cc4C3=O)c2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C58H49F3N12O3/c1-70-31-64-68-53(70)46-18-33(25-62)11-15-41(46)38-22-50(67-52(24-38)73-29-47-43(55(73)74)8-4-9-48(47)58(59,60)61)44-20-39(44)27-71-32-65-69-54(71)42-7-3-2-6-40(42)37-21-49(35-13-14-35)66-51(23-37)72-28-36-12-10-34(19-45(36)56(72)75)26-63-30-57(76)16-5-17-57/h2-4,6-12,15,18-19,21-24,31-32,35,39,44,63,76H,5,13-14,16-17,20,26-30H2,1H3
InChIKeyWHPHEWVXWJQBGN-UHFFFAOYSA-N
MW1019.10 g/mol
LogP9.76
Rot. Bonds14

About 4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165411642) has the molecular formula C58H49F3N12O3 and a molecular weight of 1019.10 g/mol. Its IUPAC name is 4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID165411642
Molecular FormulaC58H49F3N12O3
Molecular Weight1019.10 g/mol
Exact Mass1018.40
IUPAC Name4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2Cn2cnnc2-c2ccccc2-c2cc(C3CC3)nc(N3Cc4ccc(CNCC5(O)CCC5)cc4C3=O)c2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C58H49F3N12O3/c1-70-31-64-68-53(70)46-18-33(25-62)11-15-41(46)38-22-50(67-52(24-38)73-29-47-43(55(73)74)8-4-9-48(47)58(59,60)61)44-20-39(44)27-71-32-65-69-54(71)42-7-3-2-6-40(42)37-21-49(35-13-14-35)66-51(23-37)72-28-36-12-10-34(19-45(36)56(72)75)26-63-30-57(76)16-5-17-57/h2-4,6-12,15,18-19,21-24,31-32,35,39,44,63,76H,5,13-14,16-17,20,26-30H2,1H3
InChIKeyWHPHEWVXWJQBGN-UHFFFAOYSA-N
XLogP9.76
TPSA183.87 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.10
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165411642) is 4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2Cn2cnnc2-c2ccccc2-c2cc(C3CC3)nc(N3Cc4ccc(CNCC5(O)CCC5)cc4C3=O)c2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is WHPHEWVXWJQBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49F3N12O3/c1-70-31-64-68-53(70)46-18-33(25-62)11-15-41(46)38-22-50(67-52(24-38)73-29-47-43(55(73)74)8-4-9-48(47)58(59,60)61)44-20-39(44)27-71-32-65-69-54(71)42-7-3-2-6-40(42)37-21-49(35-13-14-35)66-51(23-37)72-28-36-12-10-34(19-45(36)56(72)75)26-63-30-57(76)16-5-17-57/h2-4,6-12,15,18-19,21-24,31-32,35,39,44,63,76H,5,13-14,16-17,20,26-30H2,1H3.
What are the key properties of 4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 1019.10 g/mol, XLogP of 9.76, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[3-[2-[2-cyclopropyl-6-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165411642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).