1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone

C106H77F5N20O7S2 — CID 158804714

IUPAC1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C(=O)c3cncnc3)cc3cccnc23)nc1.Cc1ccc(CC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)nc1.Cc1ccc(CC(=O)c2cc(C(F)c3cncnc3)cc3cccnc23)nc1.Cc1csc(CC(=O)c2cc(C(=O)c3cncnc3)cc3cccnc23)n1.Cc1csc(CC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
InChIInChI=1S/C22H16F2N4O.C22H17FN4O.C22H16N4O2.C20H14F2N4OS.C20H14N4O2S/c1-14-4-5-18(28-10-14)9-20(29)19-8-16(7-15-3-2-6-27-21(15)19)22(23,24)17-11-25-13-26-12-17;1-14-4-5-18(27-10-14)9-20(28)19-8-16(7-15-3-2-6-26-22(15)19)21(23)17-11-24-13-25-12-17;1-14-4-5-18(26-10-14)9-20(27)19-8-16(7-15-3-2-6-25-21(15)19)22(28)17-11-23-13-24-12-17;1-12-10-28-18(26-12)7-17(27)16-6-14(5-13-3-2-4-25-19(13)16)20(21,22)15-8-23-11-24-9-15;1-12-10-27-18(24-12)7-17(25)16-6-14(5-13-3-2-4-23-19(13)16)20(26)15-8-21-11-22-9-15/h2-8,10-13H,9H2,1H3;2-8,10-13,21H,9H2,1H3;2-8,10-13H,9H2,1H3;2-6,8-11H,7H2,1H3;2-6,8-11H,7H2,1H3
InChIKeyITXVNUOFSLFUTO-UHFFFAOYSA-N
MW1902.04 g/mol
LogP19.69
Rot. Bonds25

About 1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone

1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone (PubChem CID 158804714) has the molecular formula C106H77F5N20O7S2 and a molecular weight of 1902.04 g/mol. Its IUPAC name is 1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone.

Molecular Properties

Compound Name1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone
PubChem CID158804714
Molecular FormulaC106H77F5N20O7S2
Molecular Weight1902.04 g/mol
Exact Mass1900.56
IUPAC Name1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C(=O)c3cncnc3)cc3cccnc23)nc1.Cc1ccc(CC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)nc1.Cc1ccc(CC(=O)c2cc(C(F)c3cncnc3)cc3cccnc23)nc1.Cc1csc(CC(=O)c2cc(C(=O)c3cncnc3)cc3cccnc23)n1.Cc1csc(CC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
InChIInChI=1S/C22H16F2N4O.C22H17FN4O.C22H16N4O2.C20H14F2N4OS.C20H14N4O2S/c1-14-4-5-18(28-10-14)9-20(29)19-8-16(7-15-3-2-6-27-21(15)19)22(23,24)17-11-25-13-26-12-17;1-14-4-5-18(27-10-14)9-20(28)19-8-16(7-15-3-2-6-26-22(15)19)21(23)17-11-24-13-25-12-17;1-14-4-5-18(26-10-14)9-20(27)19-8-16(7-15-3-2-6-25-21(15)19)22(28)17-11-23-13-24-12-17;1-12-10-28-18(26-12)7-17(27)16-6-14(5-13-3-2-4-25-19(13)16)20(21,22)15-8-23-11-24-9-15;1-12-10-27-18(24-12)7-17(25)16-6-14(5-13-3-2-4-23-19(13)16)20(26)15-8-21-11-22-9-15/h2-8,10-13H,9H2,1H3;2-8,10-13,21H,9H2,1H3;2-8,10-13H,9H2,1H3;2-6,8-11H,7H2,1H3;2-6,8-11H,7H2,1H3
InChIKeyITXVNUOFSLFUTO-UHFFFAOYSA-N
XLogP19.69
TPSA377.29 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms140
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001902.04
LogP ≤ 519.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze 1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone?
The IUPAC name of 1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone (CID 158804714) is 1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone.
What is the SMILES notation for 1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone?
The canonical SMILES for 1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone is Cc1ccc(CC(=O)c2cc(C(=O)c3cncnc3)cc3cccnc23)nc1.Cc1ccc(CC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)nc1.Cc1ccc(CC(=O)c2cc(C(F)c3cncnc3)cc3cccnc23)nc1.Cc1csc(CC(=O)c2cc(C(=O)c3cncnc3)cc3cccnc23)n1.Cc1csc(CC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1.
What is the InChIKey of 1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone?
The InChIKey is ITXVNUOFSLFUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O.C22H17FN4O.C22H16N4O2.C20H14F2N4OS.C20H14N4O2S/c1-14-4-5-18(28-10-14)9-20(29)19-8-16(7-15-3-2-6-27-21(15)19)22(23,24)17-11-25-13-26-12-17;1-14-4-5-18(27-10-14)9-20(28)19-8-16(7-15-3-2-6-26-22(15)19)21(23)17-11-24-13-25-12-17;1-14-4-5-18(26-10-14)9-20(27)19-8-16(7-15-3-2-6-25-21(15)19)22(28)17-11-23-13-24-12-17;1-12-10-28-18(26-12)7-17(27)16-6-14(5-13-3-2-4-25-19(13)16)20(21,22)15-8-23-11-24-9-15;1-12-10-27-18(24-12)7-17(25)16-6-14(5-13-3-2-4-23-19(13)16)20(26)15-8-21-11-22-9-15/h2-8,10-13H,9H2,1H3;2-8,10-13,21H,9H2,1H3;2-8,10-13H,9H2,1H3;2-6,8-11H,7H2,1H3;2-6,8-11H,7H2,1H3.
What are the key properties of 1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone?
1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone has a molecular weight of 1902.04 g/mol, XLogP of 19.69, 25 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;1-[6-[difluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-[fluoro(pyrimidin-5-yl)methyl]quinolin-8-yl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-[6-(pyrimidine-5-carbonyl)quinolin-8-yl]ethanone is sourced from PubChem (CID 158804714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).