6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C34H37F3N6O3 — CID 178118866

IUPAC6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC#CC(=O)N1CC[C@@](CNCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(C)C4)c2)C3=O)(OC)C1
InChIInChI=1S/C34H37F3N6O3/c1-5-7-29(44)42-11-10-32(20-42,46-4)19-38-17-23-12-26-27(28(13-23)34(35,36)37)18-43(30(26)45)25-9-6-8-24(14-25)33(15-22(2)16-33)31-40-39-21-41(31)3/h6,8-9,12-14,21-22,38H,10-11,15-20H2,1-4H3/t22?,32-,33?/m0/s1
InChIKeyCESSETJYXATJDF-WAARUDHQSA-N
MW634.70 g/mol
LogP4.44
Rot. Bonds8

About 6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178118866) has the molecular formula C34H37F3N6O3 and a molecular weight of 634.70 g/mol. Its IUPAC name is 6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178118866
Molecular FormulaC34H37F3N6O3
Molecular Weight634.70 g/mol
Exact Mass634.29
IUPAC Name6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC#CC(=O)N1CC[C@@](CNCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(C)C4)c2)C3=O)(OC)C1
InChIInChI=1S/C34H37F3N6O3/c1-5-7-29(44)42-11-10-32(20-42,46-4)19-38-17-23-12-26-27(28(13-23)34(35,36)37)18-43(30(26)45)25-9-6-8-24(14-25)33(15-22(2)16-33)31-40-39-21-41(31)3/h6,8-9,12-14,21-22,38H,10-11,15-20H2,1-4H3/t22?,32-,33?/m0/s1
InChIKeyCESSETJYXATJDF-WAARUDHQSA-N
XLogP4.44
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.70
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178118866) is 6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC#CC(=O)N1CC[C@@](CNCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC(C)C4)c2)C3=O)(OC)C1.
What is the InChIKey of 6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is CESSETJYXATJDF-WAARUDHQSA-N. The full InChI is InChI=1S/C34H37F3N6O3/c1-5-7-29(44)42-11-10-32(20-42,46-4)19-38-17-23-12-26-27(28(13-23)34(35,36)37)18-43(30(26)45)25-9-6-8-24(14-25)33(15-22(2)16-33)31-40-39-21-41(31)3/h6,8-9,12-14,21-22,38H,10-11,15-20H2,1-4H3/t22?,32-,33?/m0/s1.
What are the key properties of 6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 634.70 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178118866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).