2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H27F6N5O2 — CID 139349678

IUPAC2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(C(F)(F)c4nncn4C)COC3)c1)C2=O)N1CC[C@H](F)C1
InChIInChI=1S/C28H27F6N5O2/c1-16(38-7-6-19(29)11-38)17-8-21-22(23(9-17)28(32,33)34)12-39(24(21)40)20-5-3-4-18(10-20)26(13-41-14-26)27(30,31)25-36-35-15-37(25)2/h3-5,8-10,15-16,19H,6-7,11-14H2,1-2H3/t16-,19-/m0/s1
InChIKeyVRJFJSBXAFNFHP-LPHOPBHVSA-N
MW579.55 g/mol
LogP5.16
Rot. Bonds6

About 2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349678) has the molecular formula C28H27F6N5O2 and a molecular weight of 579.55 g/mol. Its IUPAC name is 2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349678
Molecular FormulaC28H27F6N5O2
Molecular Weight579.55 g/mol
Exact Mass579.21
IUPAC Name2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(C(F)(F)c4nncn4C)COC3)c1)C2=O)N1CC[C@H](F)C1
InChIInChI=1S/C28H27F6N5O2/c1-16(38-7-6-19(29)11-38)17-8-21-22(23(9-17)28(32,33)34)12-39(24(21)40)20-5-3-4-18(10-20)26(13-41-14-26)27(30,31)25-36-35-15-37(25)2/h3-5,8-10,15-16,19H,6-7,11-14H2,1-2H3/t16-,19-/m0/s1
InChIKeyVRJFJSBXAFNFHP-LPHOPBHVSA-N
XLogP5.16
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-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-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349678) is 2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(C(F)(F)c4nncn4C)COC3)c1)C2=O)N1CC[C@H](F)C1.
What is the InChIKey of 2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is VRJFJSBXAFNFHP-LPHOPBHVSA-N. The full InChI is InChI=1S/C28H27F6N5O2/c1-16(38-7-6-19(29)11-38)17-8-21-22(23(9-17)28(32,33)34)12-39(24(21)40)20-5-3-4-18(10-20)26(13-41-14-26)27(30,31)25-36-35-15-37(25)2/h3-5,8-10,15-16,19H,6-7,11-14H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of 2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 579.55 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).