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

C31H34F3N5OS — CID 178119122

IUPAC2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1snnc1[C@@H](c1cccc(N2C(=O)c3cccc(C(F)(F)F)c3C2CN2CC[C@]3(CCNC3)C2)c1)C1CCC1
InChIInChI=1S/C31H34F3N5OS/c1-19-28(36-37-41-19)26(20-5-2-6-20)21-7-3-8-22(15-21)39-25(16-38-14-12-30(18-38)11-13-35-17-30)27-23(29(39)40)9-4-10-24(27)31(32,33)34/h3-4,7-10,15,20,25-26,35H,2,5-6,11-14,16-18H2,1H3/t25?,26-,30+/m1/s1
InChIKeyYCZBYIPLDSLFER-NZAZLUKGSA-N
MW581.71 g/mol
LogP6.18
Rot. Bonds6

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

2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119122) has the molecular formula C31H34F3N5OS and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178119122
Molecular FormulaC31H34F3N5OS
Molecular Weight581.71 g/mol
Exact Mass581.24
IUPAC Name2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1snnc1[C@@H](c1cccc(N2C(=O)c3cccc(C(F)(F)F)c3C2CN2CC[C@]3(CCNC3)C2)c1)C1CCC1
InChIInChI=1S/C31H34F3N5OS/c1-19-28(36-37-41-19)26(20-5-2-6-20)21-7-3-8-22(15-21)39-25(16-38-14-12-30(18-38)11-13-35-17-30)27-23(29(39)40)9-4-10-24(27)31(32,33)34/h3-4,7-10,15,20,25-26,35H,2,5-6,11-14,16-18H2,1H3/t25?,26-,30+/m1/s1
InChIKeyYCZBYIPLDSLFER-NZAZLUKGSA-N
XLogP6.18
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119122) is 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1snnc1[C@@H](c1cccc(N2C(=O)c3cccc(C(F)(F)F)c3C2CN2CC[C@]3(CCNC3)C2)c1)C1CCC1.
What is the InChIKey of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YCZBYIPLDSLFER-NZAZLUKGSA-N. The full InChI is InChI=1S/C31H34F3N5OS/c1-19-28(36-37-41-19)26(20-5-2-6-20)21-7-3-8-22(15-21)39-25(16-38-14-12-30(18-38)11-13-35-17-30)27-23(29(39)40)9-4-10-24(27)31(32,33)34/h3-4,7-10,15,20,25-26,35H,2,5-6,11-14,16-18H2,1H3/t25?,26-,30+/m1/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 581.71 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 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]-3-[[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).