1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one

C25H29FN4O4S — CID 157054538

IUPAC1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one
SMILESCOc1cnc2cccc(S(=O)(=O)CCCC(=O)N3CCN(c4ncc(F)cc4C)C[C@@H]3C)c2c1
InChIInChI=1S/C25H29FN4O4S/c1-17-12-19(26)14-28-25(17)29-9-10-30(18(2)16-29)24(31)8-5-11-35(32,33)23-7-4-6-22-21(23)13-20(34-3)15-27-22/h4,6-7,12-15,18H,5,8-11,16H2,1-3H3/t18-/m0/s1
InChIKeyAAPDCKNVDJDTIE-SFHVURJKSA-N
MW500.60 g/mol
LogP3.38
Rot. Bonds7

About 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one

1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one (PubChem CID 157054538) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one
PubChem CID157054538
Molecular FormulaC25H29FN4O4S
Molecular Weight500.60 g/mol
Exact Mass500.19
IUPAC Name1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one
SMILESCOc1cnc2cccc(S(=O)(=O)CCCC(=O)N3CCN(c4ncc(F)cc4C)C[C@@H]3C)c2c1
InChIInChI=1S/C25H29FN4O4S/c1-17-12-19(26)14-28-25(17)29-9-10-30(18(2)16-29)24(31)8-5-11-35(32,33)23-7-4-6-22-21(23)13-20(34-3)15-27-22/h4,6-7,12-15,18H,5,8-11,16H2,1-3H3/t18-/m0/s1
InChIKeyAAPDCKNVDJDTIE-SFHVURJKSA-N
XLogP3.38
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one?
The IUPAC name of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one (CID 157054538) is 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one.
What is the SMILES notation for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one?
The canonical SMILES for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one is COc1cnc2cccc(S(=O)(=O)CCCC(=O)N3CCN(c4ncc(F)cc4C)C[C@@H]3C)c2c1.
What is the InChIKey of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one?
The InChIKey is AAPDCKNVDJDTIE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-17-12-19(26)14-28-25(17)29-9-10-30(18(2)16-29)24(31)8-5-11-35(32,33)23-7-4-6-22-21(23)13-20(34-3)15-27-22/h4,6-7,12-15,18H,5,8-11,16H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one?
1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one has a molecular weight of 500.60 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one is sourced from PubChem (CID 157054538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).