2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

C19H17F3N2O4 — CID 19789881

IUPAC2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCC1(C)Oc2ccc(OC(F)(F)F)cc2C(N2Cc3ccncc3C2=O)C1O
InChIInChI=1S/C19H17F3N2O4/c1-18(2)16(25)15(24-9-10-5-6-23-8-13(10)17(24)26)12-7-11(27-19(20,21)22)3-4-14(12)28-18/h3-8,15-16,25H,9H2,1-2H3
InChIKeyNCMIKFXJUOPLJE-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.21
Rot. Bonds2

About 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 19789881) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID19789881
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCC1(C)Oc2ccc(OC(F)(F)F)cc2C(N2Cc3ccncc3C2=O)C1O
InChIInChI=1S/C19H17F3N2O4/c1-18(2)16(25)15(24-9-10-5-6-23-8-13(10)17(24)26)12-7-11(27-19(20,21)22)3-4-14(12)28-18/h3-8,15-16,25H,9H2,1-2H3
InChIKeyNCMIKFXJUOPLJE-UHFFFAOYSA-N
XLogP3.21
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 19789881) is 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is CC1(C)Oc2ccc(OC(F)(F)F)cc2C(N2Cc3ccncc3C2=O)C1O.
What is the InChIKey of 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is NCMIKFXJUOPLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-18(2)16(25)15(24-9-10-5-6-23-8-13(10)17(24)26)12-7-11(27-19(20,21)22)3-4-14(12)28-18/h3-8,15-16,25H,9H2,1-2H3.
What are the key properties of 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 394.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 19789881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).