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

C23H21FN6O5S — CID 134325543

IUPAC1-[3-fluoro-5-(methylsulfonylmethoxy)-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(OCS(C)(=O)=O)cc1F)c(=O)n3C
InChIInChI=1S/C23H21FN6O5S/c1-28-11-13(8-27-28)15-6-16-18(7-20(15)34-3)25-10-19-21(16)30(23(31)29(19)2)22-17(24)5-14(9-26-22)35-12-36(4,32)33/h5-11H,12H2,1-4H3
InChIKeyPDOVIKPVUUAHGD-UHFFFAOYSA-N
MW512.52 g/mol
LogP2.20
Rot. Bonds6

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

1-[3-fluoro-5-(methylsulfonylmethoxy)-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one (PubChem CID 134325543) has the molecular formula C23H21FN6O5S and a molecular weight of 512.52 g/mol. Its IUPAC name is 1-[3-fluoro-5-(methylsulfonylmethoxy)-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-[3-fluoro-5-(methylsulfonylmethoxy)-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
PubChem CID134325543
Molecular FormulaC23H21FN6O5S
Molecular Weight512.52 g/mol
Exact Mass512.13
IUPAC Name1-[3-fluoro-5-(methylsulfonylmethoxy)-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(OCS(C)(=O)=O)cc1F)c(=O)n3C
InChIInChI=1S/C23H21FN6O5S/c1-28-11-13(8-27-28)15-6-16-18(7-20(15)34-3)25-10-19-21(16)30(23(31)29(19)2)22-17(24)5-14(9-26-22)35-12-36(4,32)33/h5-11H,12H2,1-4H3
InChIKeyPDOVIKPVUUAHGD-UHFFFAOYSA-N
XLogP2.20
TPSA123.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(methylsulfonylmethoxy)-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-[3-fluoro-5-(methylsulfonylmethoxy)-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one (CID 134325543) is 1-[3-fluoro-5-(methylsulfonylmethoxy)-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-[3-fluoro-5-(methylsulfonylmethoxy)-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-[3-fluoro-5-(methylsulfonylmethoxy)-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(OCS(C)(=O)=O)cc1F)c(=O)n3C.
What is the InChIKey of 1-[3-fluoro-5-(methylsulfonylmethoxy)-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
The InChIKey is PDOVIKPVUUAHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O5S/c1-28-11-13(8-27-28)15-6-16-18(7-20(15)34-3)25-10-19-21(16)30(23(31)29(19)2)22-17(24)5-14(9-26-22)35-12-36(4,32)33/h5-11H,12H2,1-4H3.
What are the key properties of 1-[3-fluoro-5-(methylsulfonylmethoxy)-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one?
1-[3-fluoro-5-(methylsulfonylmethoxy)-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one has a molecular weight of 512.52 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(methylsulfonylmethoxy)-2-pyridinyl]-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 134325543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).