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

C31H34F5N7O3 — CID 155190654

IUPAC6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(NC4COC4)n2)C3=O)CCC1(F)F
InChIInChI=1S/C31H34F5N7O3/c1-18-10-42(4-3-30(18,32)33)11-19-5-22-23(24(6-19)31(34,35)36)12-43(28(22)44)26-8-20(7-25(39-26)38-21-13-45-14-21)29(15-46-16-29)9-27-40-37-17-41(27)2/h5-8,17-18,21H,3-4,9-16H2,1-2H3,(H,38,39)/t18-/m1/s1
InChIKeyQSGVBHRESCIGOO-GOSISDBHSA-N
MW647.65 g/mol
LogP4.19
Rot. Bonds8

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

6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155190654) has the molecular formula C31H34F5N7O3 and a molecular weight of 647.65 g/mol. Its IUPAC name is 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155190654
Molecular FormulaC31H34F5N7O3
Molecular Weight647.65 g/mol
Exact Mass647.26
IUPAC Name6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(NC4COC4)n2)C3=O)CCC1(F)F
InChIInChI=1S/C31H34F5N7O3/c1-18-10-42(4-3-30(18,32)33)11-19-5-22-23(24(6-19)31(34,35)36)12-43(28(22)44)26-8-20(7-25(39-26)38-21-13-45-14-21)29(15-46-16-29)9-27-40-37-17-41(27)2/h5-8,17-18,21H,3-4,9-16H2,1-2H3,(H,38,39)/t18-/m1/s1
InChIKeyQSGVBHRESCIGOO-GOSISDBHSA-N
XLogP4.19
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.65
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155190654) is 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(NC4COC4)n2)C3=O)CCC1(F)F.
What is the InChIKey of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is QSGVBHRESCIGOO-GOSISDBHSA-N. The full InChI is InChI=1S/C31H34F5N7O3/c1-18-10-42(4-3-30(18,32)33)11-19-5-22-23(24(6-19)31(34,35)36)12-43(28(22)44)26-8-20(7-25(39-26)38-21-13-45-14-21)29(15-46-16-29)9-27-40-37-17-41(27)2/h5-8,17-18,21H,3-4,9-16H2,1-2H3,(H,38,39)/t18-/m1/s1.
What are the key properties of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 647.65 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-(oxetan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155190654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).