2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C22H20F5N5O2 — CID 139350409

IUPAC2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(OCC(F)F)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H20F5N5O2/c1-12(6-19-30-28-11-31(19)2)13-7-18(29-20(8-13)34-10-17(23)24)32-9-15-14(21(32)33)4-3-5-16(15)22(25,26)27/h3-5,7-8,11-12,17H,6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyVZZPXKPSDDZSJI-GFCCVEGCSA-N
MW481.43 g/mol
LogP4.38
Rot. Bonds7

About 2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350409) has the molecular formula C22H20F5N5O2 and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350409
Molecular FormulaC22H20F5N5O2
Molecular Weight481.43 g/mol
Exact Mass481.15
IUPAC Name2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(OCC(F)F)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H20F5N5O2/c1-12(6-19-30-28-11-31(19)2)13-7-18(29-20(8-13)34-10-17(23)24)32-9-15-14(21(32)33)4-3-5-16(15)22(25,26)27/h3-5,7-8,11-12,17H,6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyVZZPXKPSDDZSJI-GFCCVEGCSA-N
XLogP4.38
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350409) is 2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cc(OCC(F)F)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is VZZPXKPSDDZSJI-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20F5N5O2/c1-12(6-19-30-28-11-31(19)2)13-7-18(29-20(8-13)34-10-17(23)24)32-9-15-14(21(32)33)4-3-5-16(15)22(25,26)27/h3-5,7-8,11-12,17H,6,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 481.43 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-difluoroethoxy)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).