4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C21H17F2N5O2 — CID 118132045

IUPAC4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCN1NNc2c1ccc(-c1cn(C)c(=O)c3[nH]ccc13)c2Oc1ccc(F)cc1F
InChIInChI=1S/C21H17F2N5O2/c1-27-10-14(12-7-8-24-18(12)21(27)29)13-4-5-16-19(25-26-28(16)2)20(13)30-17-6-3-11(22)9-15(17)23/h3-10,24-26H,1-2H3
InChIKeyXSEOEPARZQGNON-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.89
Rot. Bonds3

About 4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 118132045) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID118132045
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCN1NNc2c1ccc(-c1cn(C)c(=O)c3[nH]ccc13)c2Oc1ccc(F)cc1F
InChIInChI=1S/C21H17F2N5O2/c1-27-10-14(12-7-8-24-18(12)21(27)29)13-4-5-16-19(25-26-28(16)2)20(13)30-17-6-3-11(22)9-15(17)23/h3-10,24-26H,1-2H3
InChIKeyXSEOEPARZQGNON-UHFFFAOYSA-N
XLogP3.89
TPSA74.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-amino-2-(2,4-difluorophenoxy)-4-hydrazinylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 144852829
4-(2,4-difluorophenoxy)-1,3-dimethyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-2-one;molecular hydrogen
CID 144852859
4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226795
5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one
CID 118093648
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226794
4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 142401024
4-[6-(2,4-difluorophenoxy)-3H-indol-7-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 159598806
4-[2-(2,4-difluorophenoxy)-5-(oxetan-3-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226946
4-[5-(2,6-dimethoxyphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 163274025
7-[2-(2,4-difluorophenoxy)-5-(methylamino)phenyl]-5-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512417
4-[4-(2,4-difluorophenoxy)-1-methylbenzimidazol-5-yl]-6-methyl-1H-pyrazolo[5,4-c]pyridin-7-one
CID 118093906

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 118132045) is 4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CN1NNc2c1ccc(-c1cn(C)c(=O)c3[nH]ccc13)c2Oc1ccc(F)cc1F.
What is the InChIKey of 4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is XSEOEPARZQGNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-27-10-14(12-7-8-24-18(12)21(27)29)13-4-5-16-19(25-26-28(16)2)20(13)30-17-6-3-11(22)9-15(17)23/h3-10,24-26H,1-2H3.
What are the key properties of 4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 409.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 118132045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).