N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide

C26H23ClFN5O4S — CID 45106049

IUPACN-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide
SMILESO=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C26H23ClFN5O4S/c27-18-9-10-24(29-15-18)30-25(34)17-32-16-23(19-5-1-2-6-20(19)26(32)35)38(36,37)33-13-11-31(12-14-33)22-8-4-3-7-21(22)28/h1-10,15-16H,11-14,17H2,(H,29,30,34)
InChIKeyMFIHJGOLEYZAKH-UHFFFAOYSA-N
MW556.02 g/mol
LogP3.34
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide

N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide (PubChem CID 45106049) has the molecular formula C26H23ClFN5O4S and a molecular weight of 556.02 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide
PubChem CID45106049
Molecular FormulaC26H23ClFN5O4S
Molecular Weight556.02 g/mol
Exact Mass555.11
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide
SMILESO=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C26H23ClFN5O4S/c27-18-9-10-24(29-15-18)30-25(34)17-32-16-23(19-5-1-2-6-20(19)26(32)35)38(36,37)33-13-11-31(12-14-33)22-8-4-3-7-21(22)28/h1-10,15-16H,11-14,17H2,(H,29,30,34)
InChIKeyMFIHJGOLEYZAKH-UHFFFAOYSA-N
XLogP3.34
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.02
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 10347471
N-[(2S)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 44393407
N-[2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788942
N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide
CID 9933877
3-[(2''-Sulfamoyl-biphenyl-4-carbonyl)-amino]-pyridine-2-carboxylic acid (5-chloro-pyridin-2-yl)-amide
CID 18728139
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N-(5-Chloro-pyridin-2-yl)-4-[(2''-sulfamoyl-biphenyl-4-carbonyl)-amino]-nicotinamide
CID 18728158
N-{2-[(5-chloropyridin-2-yl)carbamoyl]phenyl}-4-[(1,1-dioxo-1,4-thiomorpholin-4-yl)carboximidoyl]benzamide
CID 20747503
(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
CID 147578457
(3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
CID 16679099

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide (CID 45106049) is N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide is O=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)Nc1ccc(Cl)cn1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The InChIKey is MFIHJGOLEYZAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O4S/c27-18-9-10-24(29-15-18)30-25(34)17-32-16-23(19-5-1-2-6-20(19)26(32)35)38(36,37)33-13-11-31(12-14-33)22-8-4-3-7-21(22)28/h1-10,15-16H,11-14,17H2,(H,29,30,34).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide has a molecular weight of 556.02 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide is sourced from PubChem (CID 45106049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).