1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one

C22H17F3N6O3 — CID 122589327

IUPAC1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1ncc(OC(F)F)cc1F)c(=O)n3C
InChIInChI=1S/C22H17F3N6O3/c1-29-10-11(7-28-29)13-5-14-16(6-18(13)33-3)26-9-17-19(14)31(22(32)30(17)2)20-15(23)4-12(8-27-20)34-21(24)25/h4-10,21H,1-3H3
InChIKeySEKSLWMIXSYKOZ-UHFFFAOYSA-N
MW470.41 g/mol
LogP3.42
Rot. Bonds5

About 1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one

1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one (PubChem CID 122589327) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
PubChem CID122589327
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Name1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1ncc(OC(F)F)cc1F)c(=O)n3C
InChIInChI=1S/C22H17F3N6O3/c1-29-10-11(7-28-29)13-5-14-16(6-18(13)33-3)26-9-17-19(14)31(22(32)30(17)2)20-15(23)4-12(8-27-20)34-21(24)25/h4-10,21H,1-3H3
InChIKeySEKSLWMIXSYKOZ-UHFFFAOYSA-N
XLogP3.42
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

M-4076
CID 122599280
DNA-PK-IN-11
CID 56847587
6-[(1S)-1-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
CID 118732961
6-[(1S)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
CID 44181148
6-(difluoro(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)-3-methoxyquinoline
CID 44181149
1-[3-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373072
3-Fluoro-4-[7-methoxy-3-methyl-8-(2-methylpyrazol-3-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 56847640
3-Fluoro-4-[7-methoxy-3-methyl-8-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 56847642
US10457677, Example 129
CID 122589331
US10457677, Example 33
CID 122589364
US10457677, Example 145
CID 122589371
US10457677, Example 119
CID 122589374

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one (CID 122589327) is 1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one is COc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1ncc(OC(F)F)cc1F)c(=O)n3C.
What is the InChIKey of 1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The InChIKey is SEKSLWMIXSYKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-29-10-11(7-28-29)13-5-14-16(6-18(13)33-3)26-9-17-19(14)31(22(32)30(17)2)20-15(23)4-12(8-27-20)34-21(24)25/h4-10,21H,1-3H3.
What are the key properties of 1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one has a molecular weight of 470.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 122589327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).