5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one

C46H49FN8O8 — CID 158485926

IUPAC5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOc1nc(C)cc(C)c1-c1ccc(-c2c(C(N)=O)cnn2[C@@H]2COC[C@H]2OC)c(F)c1.COc1nc(C)cc(C)c1-c1ccc2c(c1)[nH]c(=O)c1cnn([C@@H]3COC[C@H]3OC)c12
InChIInChI=1S/C23H25FN4O4.C23H24N4O4/c1-12-7-13(2)27-23(31-4)20(12)14-5-6-15(17(24)8-14)21-16(22(25)29)9-26-28(21)18-10-32-11-19(18)30-3;1-12-7-13(2)25-23(30-4)20(12)14-5-6-15-17(8-14)26-22(28)16-9-24-27(21(15)16)18-10-31-11-19(18)29-3/h5-9,18-19H,10-11H2,1-4H3,(H2,25,29);5-9,18-19H,10-11H2,1-4H3,(H,26,28)/t2*18-,19-/m11/s1
InChIKeyHICDDQDDMLHTNM-OIZIJXTKSA-N
MW860.94 g/mol
LogP6.21
Rot. Bonds10

About 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one

5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 158485926) has the molecular formula C46H49FN8O8 and a molecular weight of 860.94 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID158485926
Molecular FormulaC46H49FN8O8
Molecular Weight860.94 g/mol
Exact Mass860.37
IUPAC Name5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOc1nc(C)cc(C)c1-c1ccc(-c2c(C(N)=O)cnn2[C@@H]2COC[C@H]2OC)c(F)c1.COc1nc(C)cc(C)c1-c1ccc2c(c1)[nH]c(=O)c1cnn([C@@H]3COC[C@H]3OC)c12
InChIInChI=1S/C23H25FN4O4.C23H24N4O4/c1-12-7-13(2)27-23(31-4)20(12)14-5-6-15(17(24)8-14)21-16(22(25)29)9-26-28(21)18-10-32-11-19(18)30-3;1-12-7-13(2)25-23(30-4)20(12)14-5-6-15-17(8-14)26-22(28)16-9-24-27(21(15)16)18-10-31-11-19(18)29-3/h5-9,18-19H,10-11H2,1-4H3,(H2,25,29);5-9,18-19H,10-11H2,1-4H3,(H,26,28)/t2*18-,19-/m11/s1
InChIKeyHICDDQDDMLHTNM-OIZIJXTKSA-N
XLogP6.21
TPSA192.75 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.94
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one with MolForge

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Related Compounds

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CID 123678887
(2R,10E)-15-(1-ethyl-4-fluoroindazol-6-yl)-9-[4-fluoro-6-[5-[(3R)-3-methyl-2-oxopiperidin-3-yl]-6-oxo-1H-pyridin-2-yl]indazol-1-yl]-2,10-dimethyl-12-oxa-4,14-diazatricyclo[11.4.0.02,7]heptadeca-1(13),10,14,16-tetraen-3-one
CID 134322150
8-fluoro-7-(6-methoxy-2,4-dimethyl-3-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
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(S)-8-fluoro-7-(2-methoxy-3,5-dimethylpyridin-4-yl)-1-(tetrahydrofuran-3-yl)-1H-pyrazolo[4,3-c]quinolin-4(5H)-one
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(S)-8-fluoro-7-(2-methoxy-4,6-dimethylpyridin-3-yl)-1-(tetrahydrofuran-3-yl)-1H-pyrazolo[4,3-c]quinolin-4(5H)-one
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8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3R)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
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8-fluoro-7-(6-methoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
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CID 136613097
8-fluoro-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136613099

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one (CID 158485926) is 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one is COc1nc(C)cc(C)c1-c1ccc(-c2c(C(N)=O)cnn2[C@@H]2COC[C@H]2OC)c(F)c1.COc1nc(C)cc(C)c1-c1ccc2c(c1)[nH]c(=O)c1cnn([C@@H]3COC[C@H]3OC)c12.
What is the InChIKey of 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is HICDDQDDMLHTNM-OIZIJXTKSA-N. The full InChI is InChI=1S/C23H25FN4O4.C23H24N4O4/c1-12-7-13(2)27-23(31-4)20(12)14-5-6-15(17(24)8-14)21-16(22(25)29)9-26-28(21)18-10-32-11-19(18)30-3;1-12-7-13(2)25-23(30-4)20(12)14-5-6-15-17(8-14)26-22(28)16-9-24-27(21(15)16)18-10-31-11-19(18)29-3/h5-9,18-19H,10-11H2,1-4H3,(H2,25,29);5-9,18-19H,10-11H2,1-4H3,(H,26,28)/t2*18-,19-/m11/s1.
What are the key properties of 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 860.94 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-[(3R,4S)-4-methoxyoxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 158485926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).