2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C35H38F3N5O2S — CID 178118871

IUPAC2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC[C@]2(CCN([C@H](C)c3cc4c(c(C(F)(F)F)c3)CN(c3cccc(C5(c6nnsc6C)CC(C)C5)c3)C4=O)C2)C1
InChIInChI=1S/C35H38F3N5O2S/c1-5-30(44)42-12-10-33(20-42)9-11-41(19-33)22(3)24-13-27-28(29(14-24)35(36,37)38)18-43(32(27)45)26-8-6-7-25(15-26)34(16-21(2)17-34)31-23(4)46-40-39-31/h5-8,13-15,21-22H,1,9-12,16-20H2,2-4H3/t21?,22-,33+,34?/m1/s1
InChIKeyJGRGIDKYTDDOHN-CNEZNFJOSA-N
MW649.78 g/mol
LogP6.91
Rot. Bonds6

About 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178118871) has the molecular formula C35H38F3N5O2S and a molecular weight of 649.78 g/mol. Its IUPAC name is 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178118871
Molecular FormulaC35H38F3N5O2S
Molecular Weight649.78 g/mol
Exact Mass649.27
IUPAC Name2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC[C@]2(CCN([C@H](C)c3cc4c(c(C(F)(F)F)c3)CN(c3cccc(C5(c6nnsc6C)CC(C)C5)c3)C4=O)C2)C1
InChIInChI=1S/C35H38F3N5O2S/c1-5-30(44)42-12-10-33(20-42)9-11-41(19-33)22(3)24-13-27-28(29(14-24)35(36,37)38)18-43(32(27)45)26-8-6-7-25(15-26)34(16-21(2)17-34)31-23(4)46-40-39-31/h5-8,13-15,21-22H,1,9-12,16-20H2,2-4H3/t21?,22-,33+,34?/m1/s1
InChIKeyJGRGIDKYTDDOHN-CNEZNFJOSA-N
XLogP6.91
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.78
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178118871) is 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=CC(=O)N1CC[C@]2(CCN([C@H](C)c3cc4c(c(C(F)(F)F)c3)CN(c3cccc(C5(c6nnsc6C)CC(C)C5)c3)C4=O)C2)C1.
What is the InChIKey of 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is JGRGIDKYTDDOHN-CNEZNFJOSA-N. The full InChI is InChI=1S/C35H38F3N5O2S/c1-5-30(44)42-12-10-33(20-42)9-11-41(19-33)22(3)24-13-27-28(29(14-24)35(36,37)38)18-43(32(27)45)26-8-6-7-25(15-26)34(16-21(2)17-34)31-23(4)46-40-39-31/h5-8,13-15,21-22H,1,9-12,16-20H2,2-4H3/t21?,22-,33+,34?/m1/s1.
What are the key properties of 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 649.78 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-6-[(1R)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178118871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).