6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H31F3N6O2 — CID 155190739

IUPAC6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)ccn2)C3=O)C1
InChIInChI=1S/C28H31F3N6O2/c1-18-4-3-7-36(12-18)13-19-8-21-22(23(9-19)28(29,30)31)14-37(26(21)38)24-10-20(5-6-32-24)27(15-39-16-27)11-25-34-33-17-35(25)2/h5-6,8-10,17-18H,3-4,7,11-16H2,1-2H3/t18-/m0/s1
InChIKeyAGESRWOOPUSYGK-SFHVURJKSA-N
MW540.59 g/mol
LogP4.13
Rot. Bonds6

About 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155190739) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155190739
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC Name6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)ccn2)C3=O)C1
InChIInChI=1S/C28H31F3N6O2/c1-18-4-3-7-36(12-18)13-19-8-21-22(23(9-19)28(29,30)31)14-37(26(21)38)24-10-20(5-6-32-24)27(15-39-16-27)11-25-34-33-17-35(25)2/h5-6,8-10,17-18H,3-4,7,11-16H2,1-2H3/t18-/m0/s1
InChIKeyAGESRWOOPUSYGK-SFHVURJKSA-N
XLogP4.13
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155190739) is 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)ccn2)C3=O)C1.
What is the InChIKey of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is AGESRWOOPUSYGK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-18-4-3-7-36(12-18)13-19-8-21-22(23(9-19)28(29,30)31)14-37(26(21)38)24-10-20(5-6-32-24)27(15-39-16-27)11-25-34-33-17-35(25)2/h5-6,8-10,17-18H,3-4,7,11-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 540.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155190739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).