3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C22H22F2N4O2 — CID 137373538

IUPAC3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1Cc2ncc(-c3nc(C(F)F)ccc3-c3cnc(CC(C)(C)C)o3)cc2C1=O
InChIInChI=1S/C22H22F2N4O2/c1-22(2,3)8-18-26-10-17(30-18)13-5-6-15(20(23)24)27-19(13)12-7-14-16(25-9-12)11-28(4)21(14)29/h5-7,9-10,20H,8,11H2,1-4H3
InChIKeyXUWWRZRUZNGWKZ-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.91
Rot. Bonds4

About 3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 137373538) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID137373538
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1Cc2ncc(-c3nc(C(F)F)ccc3-c3cnc(CC(C)(C)C)o3)cc2C1=O
InChIInChI=1S/C22H22F2N4O2/c1-22(2,3)8-18-26-10-17(30-18)13-5-6-15(20(23)24)27-19(13)12-7-14-16(25-9-12)11-28(4)21(14)29/h5-7,9-10,20H,8,11H2,1-4H3
InChIKeyXUWWRZRUZNGWKZ-UHFFFAOYSA-N
XLogP4.91
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 137373538) is 3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CN1Cc2ncc(-c3nc(C(F)F)ccc3-c3cnc(CC(C)(C)C)o3)cc2C1=O.
What is the InChIKey of 3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XUWWRZRUZNGWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-22(2,3)8-18-26-10-17(30-18)13-5-6-15(20(23)24)27-19(13)12-7-14-16(25-9-12)11-28(4)21(14)29/h5-7,9-10,20H,8,11H2,1-4H3.
What are the key properties of 3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 412.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethyl)-3-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 137373538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).