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

C34H38F3N5OS — CID 178118963

IUPAC1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@]2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nnsc5C)C5CCC5)c3)C4)C2)C1
InChIInChI=1S/C34H38F3N5OS/c1-3-30(43)41-13-11-33(21-41)10-12-40(20-33)17-23-14-26-18-42(19-28(26)29(15-23)34(35,36)37)27-9-5-8-25(16-27)31(24-6-4-7-24)32-22(2)44-39-38-32/h3,5,8-9,14-16,24,31H,1,4,6-7,10-13,17-21H2,2H3/t31-,33+/m1/s1
InChIKeyXFWCVBCQMGNACN-VTIYRKAUSA-N
MW621.77 g/mol
LogP6.93
Rot. Bonds7

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

1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one (PubChem CID 178118963) has the molecular formula C34H38F3N5OS and a molecular weight of 621.77 g/mol. Its IUPAC name is 1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one
PubChem CID178118963
Molecular FormulaC34H38F3N5OS
Molecular Weight621.77 g/mol
Exact Mass621.27
IUPAC Name1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@]2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nnsc5C)C5CCC5)c3)C4)C2)C1
InChIInChI=1S/C34H38F3N5OS/c1-3-30(43)41-13-11-33(21-41)10-12-40(20-33)17-23-14-26-18-42(19-28(26)29(15-23)34(35,36)37)27-9-5-8-25(16-27)31(24-6-4-7-24)32-22(2)44-39-38-32/h3,5,8-9,14-16,24,31H,1,4,6-7,10-13,17-21H2,2H3/t31-,33+/m1/s1
InChIKeyXFWCVBCQMGNACN-VTIYRKAUSA-N
XLogP6.93
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 56.93
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 1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one (CID 178118963) is 1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-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)C2)C1.
What is the InChIKey of 1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one?
The InChIKey is XFWCVBCQMGNACN-VTIYRKAUSA-N. The full InChI is InChI=1S/C34H38F3N5OS/c1-3-30(43)41-13-11-33(21-41)10-12-40(20-33)17-23-14-26-18-42(19-28(26)29(15-23)34(35,36)37)27-9-5-8-25(16-27)31(24-6-4-7-24)32-22(2)44-39-38-32/h3,5,8-9,14-16,24,31H,1,4,6-7,10-13,17-21H2,2H3/t31-,33+/m1/s1.
What are the key properties of 1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one?
1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one has a molecular weight of 621.77 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 178118963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).