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

C34H36F3N5O2S — CID 178119132

IUPAC2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC[C@]2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nnsc5C)C5CCC5)c3)C4=O)C2)C1
InChIInChI=1S/C34H36F3N5O2S/c1-3-29(43)41-13-11-33(20-41)10-12-40(19-33)17-22-14-26-27(28(15-22)34(35,36)37)18-42(32(26)44)25-9-5-8-24(16-25)30(23-6-4-7-23)31-21(2)45-39-38-31/h3,5,8-9,14-16,23,30H,1,4,6-7,10-13,17-20H2,2H3/t30-,33+/m1/s1
InChIKeyVBZXAURPLWFIAP-NDKRRWIDSA-N
MW635.76 g/mol
LogP6.57
Rot. Bonds7

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

2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119132) has the molecular formula C34H36F3N5O2S and a molecular weight of 635.76 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178119132
Molecular FormulaC34H36F3N5O2S
Molecular Weight635.76 g/mol
Exact Mass635.25
IUPAC Name2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC[C@]2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nnsc5C)C5CCC5)c3)C4=O)C2)C1
InChIInChI=1S/C34H36F3N5O2S/c1-3-29(43)41-13-11-33(20-41)10-12-40(19-33)17-22-14-26-27(28(15-22)34(35,36)37)18-42(32(26)44)25-9-5-8-24(16-25)30(23-6-4-7-23)31-21(2)45-39-38-31/h3,5,8-9,14-16,23,30H,1,4,6-7,10-13,17-20H2,2H3/t30-,33+/m1/s1
InChIKeyVBZXAURPLWFIAP-NDKRRWIDSA-N
XLogP6.57
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 56.57
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-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-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-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119132) is 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=CC(=O)N1CC[C@]2(CCN(Cc3cc4c(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-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is VBZXAURPLWFIAP-NDKRRWIDSA-N. The full InChI is InChI=1S/C34H36F3N5O2S/c1-3-29(43)41-13-11-33(20-41)10-12-40(19-33)17-22-14-26-27(28(15-22)34(35,36)37)18-42(32(26)44)25-9-5-8-24(16-25)30(23-6-4-7-23)31-21(2)45-39-38-31/h3,5,8-9,14-16,23,30H,1,4,6-7,10-13,17-20H2,2H3/t30-,33+/m1/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 635.76 g/mol, XLogP of 6.57, 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-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).