4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide

C23H28ClN5O5S — CID 163387746

IUPAC4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide
SMILESCCONC(=O)c1cnc(C(=O)NC2CC2)cc1Nc1cc(Cl)c(C2CC2)cc1N(C)S(C)(=O)=O
InChIInChI=1S/C23H28ClN5O5S/c1-4-34-28-22(30)16-12-25-20(23(31)26-14-7-8-14)11-18(16)27-19-10-17(24)15(13-5-6-13)9-21(19)29(2)35(3,32)33/h9-14H,4-8H2,1-3H3,(H,25,27)(H,26,31)(H,28,30)
InChIKeyPWRZOCWVNGLOSS-UHFFFAOYSA-N
MW522.03 g/mol
LogP3.33
Rot. Bonds10

About 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide

4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide (PubChem CID 163387746) has the molecular formula C23H28ClN5O5S and a molecular weight of 522.03 g/mol. Its IUPAC name is 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide
PubChem CID163387746
Molecular FormulaC23H28ClN5O5S
Molecular Weight522.03 g/mol
Exact Mass521.15
IUPAC Name4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide
SMILESCCONC(=O)c1cnc(C(=O)NC2CC2)cc1Nc1cc(Cl)c(C2CC2)cc1N(C)S(C)(=O)=O
InChIInChI=1S/C23H28ClN5O5S/c1-4-34-28-22(30)16-12-25-20(23(31)26-14-7-8-14)11-18(16)27-19-10-17(24)15(13-5-6-13)9-21(19)29(2)35(3,32)33/h9-14H,4-8H2,1-3H3,(H,25,27)(H,26,31)(H,28,30)
InChIKeyPWRZOCWVNGLOSS-UHFFFAOYSA-N
XLogP3.33
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxypyridine-3-carboxamide
CID 163387406
4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide
CID 170284981
2-N-cyclopropyl-5-N-methoxy-4-[2-[methyl(methylsulfonyl)amino]anilino]pyridine-2,5-dicarboxamide
CID 163387605
4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide
CID 167101512
6-chloro-4-[4-cyclopropyl-2-[ethylsulfonyl(methyl)amino]anilino]-N-ethoxypyridine-3-carboxamide
CID 163387608
4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387672
4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387509
6-chloro-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide
CID 167101467
N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387624
6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
CID 163387748
4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide
CID 170281477
N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide
CID 167101509

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide?
The IUPAC name of 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide (CID 163387746) is 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide.
What is the SMILES notation for 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide?
The canonical SMILES for 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide is CCONC(=O)c1cnc(C(=O)NC2CC2)cc1Nc1cc(Cl)c(C2CC2)cc1N(C)S(C)(=O)=O.
What is the InChIKey of 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide?
The InChIKey is PWRZOCWVNGLOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O5S/c1-4-34-28-22(30)16-12-25-20(23(31)26-14-7-8-14)11-18(16)27-19-10-17(24)15(13-5-6-13)9-21(19)29(2)35(3,32)33/h9-14H,4-8H2,1-3H3,(H,25,27)(H,26,31)(H,28,30).
What are the key properties of 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide?
4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide has a molecular weight of 522.03 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-2-N-cyclopropyl-5-N-ethoxypyridine-2,5-dicarboxamide is sourced from PubChem (CID 163387746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).