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

C22H17F3N6O3 — CID 122589392

IUPAC1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1c(F)cncc1OC(F)F)c(=O)n3C
InChIInChI=1S/C22H17F3N6O3/c1-29-10-11(6-28-29)12-4-13-15(5-17(12)33-3)27-8-16-19(13)31(22(32)30(16)2)20-14(23)7-26-9-18(20)34-21(24)25/h4-10,21H,1-3H3
InChIKeyARWCOPGMFWNZMT-UHFFFAOYSA-N
MW470.41 g/mol
LogP3.42
Rot. Bonds5

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

1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one (PubChem CID 122589392) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
PubChem CID122589392
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Name1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
SMILESCOc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1c(F)cncc1OC(F)F)c(=O)n3C
InChIInChI=1S/C22H17F3N6O3/c1-29-10-11(6-28-29)12-4-13-15(5-17(12)33-3)27-8-16-19(13)31(22(32)30(16)2)20-14(23)7-26-9-18(20)34-21(24)25/h4-10,21H,1-3H3
InChIKeyARWCOPGMFWNZMT-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one (CID 122589392) is 1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one is COc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1c(F)cncc1OC(F)F)c(=O)n3C.
What is the InChIKey of 1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The InChIKey is ARWCOPGMFWNZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-29-10-11(6-28-29)12-4-13-15(5-17(12)33-3)27-8-16-19(13)31(22(32)30(16)2)20-14(23)7-26-9-18(20)34-21(24)25/h4-10,21H,1-3H3.
What are the key properties of 1-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
1-[3-(difluoromethoxy)-5-fluoro-4-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-[3-(difluoromethoxy)-5-fluoro-4-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 122589392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).