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

C35H38F3N5O2S — CID 178118845

IUPAC2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-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([C@H](c5nnsc5C)C5CCC5)c3)C4=O)C2)C1
InChIInChI=1S/C35H38F3N5O2S/c1-4-30(44)42-14-12-34(20-42)11-13-41(19-34)21(2)25-16-27-28(29(17-25)35(36,37)38)18-43(33(27)45)26-10-6-9-24(15-26)31(23-7-5-8-23)32-22(3)46-40-39-32/h4,6,9-10,15-17,21,23,31H,1,5,7-8,11-14,18-20H2,2-3H3/t21-,31+,34-/m0/s1
InChIKeyFSWPRFKRTLEWAG-NBTDBMJVSA-N
MW649.78 g/mol
LogP7.13
Rot. Bonds7

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

2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178118845) has the molecular formula C35H38F3N5O2S and a molecular weight of 649.78 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-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-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178118845
Molecular FormulaC35H38F3N5O2S
Molecular Weight649.78 g/mol
Exact Mass649.27
IUPAC Name2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-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([C@H](c5nnsc5C)C5CCC5)c3)C4=O)C2)C1
InChIInChI=1S/C35H38F3N5O2S/c1-4-30(44)42-14-12-34(20-42)11-13-41(19-34)21(2)25-16-27-28(29(17-25)35(36,37)38)18-43(33(27)45)26-10-6-9-24(15-26)31(23-7-5-8-23)32-22(3)46-40-39-32/h4,6,9-10,15-17,21,23,31H,1,5,7-8,11-14,18-20H2,2-3H3/t21-,31+,34-/m0/s1
InChIKeyFSWPRFKRTLEWAG-NBTDBMJVSA-N
XLogP7.13
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.78
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-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-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178118845) is 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-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-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-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-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-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([C@H](c5nnsc5C)C5CCC5)c3)C4=O)C2)C1.
What is the InChIKey of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is FSWPRFKRTLEWAG-NBTDBMJVSA-N. The full InChI is InChI=1S/C35H38F3N5O2S/c1-4-30(44)42-14-12-34(20-42)11-13-41(19-34)21(2)25-16-27-28(29(17-25)35(36,37)38)18-43(33(27)45)26-10-6-9-24(15-26)31(23-7-5-8-23)32-22(3)46-40-39-32/h4,6,9-10,15-17,21,23,31H,1,5,7-8,11-14,18-20H2,2-3H3/t21-,31+,34-/m0/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-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 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-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 178118845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).