6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C30H31F4N5O2 — CID 166628772

IUPAC6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C)COC3)c1)C2=O)N1CCC2(CC2)C1
InChIInChI=1S/C30H31F4N5O2/c1-18(38-9-8-28(14-38)6-7-28)19-10-22-23(24(11-19)30(32,33)34)13-39(27(22)40)21-5-3-4-20(12-21)29(15-41-16-29)25(31)26-36-35-17-37(26)2/h3-5,10-12,17-18,25H,6-9,13-16H2,1-2H3/t18-,25+/m0/s1
InChIKeyNSPVJYIUPCTVQW-AVRWGWEMSA-N
MW569.60 g/mol
LogP5.52
Rot. Bonds6

About 6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 166628772) has the molecular formula C30H31F4N5O2 and a molecular weight of 569.60 g/mol. Its IUPAC name is 6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID166628772
Molecular FormulaC30H31F4N5O2
Molecular Weight569.60 g/mol
Exact Mass569.24
IUPAC Name6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C)COC3)c1)C2=O)N1CCC2(CC2)C1
InChIInChI=1S/C30H31F4N5O2/c1-18(38-9-8-28(14-38)6-7-28)19-10-22-23(24(11-19)30(32,33)34)13-39(27(22)40)21-5-3-4-20(12-21)29(15-41-16-29)25(31)26-36-35-17-37(26)2/h3-5,10-12,17-18,25H,6-9,13-16H2,1-2H3/t18-,25+/m0/s1
InChIKeyNSPVJYIUPCTVQW-AVRWGWEMSA-N
XLogP5.52
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 166628772) is 6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C)COC3)c1)C2=O)N1CCC2(CC2)C1.
What is the InChIKey of 6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is NSPVJYIUPCTVQW-AVRWGWEMSA-N. The full InChI is InChI=1S/C30H31F4N5O2/c1-18(38-9-8-28(14-38)6-7-28)19-10-22-23(24(11-19)30(32,33)34)13-39(27(22)40)21-5-3-4-20(12-21)29(15-41-16-29)25(31)26-36-35-17-37(26)2/h3-5,10-12,17-18,25H,6-9,13-16H2,1-2H3/t18-,25+/m0/s1.
What are the key properties of 6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 569.60 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 166628772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).