5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide

C23H22FN7O4S — CID 166904985

IUPAC5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(-c2[nH]nc(Nc3cnccn3)c2C(N)=O)c(OCc2ccc(F)cc2)c1
InChIInChI=1S/C23H22FN7O4S/c1-2-36(33,34)31-16-7-8-17(18(11-16)35-13-14-3-5-15(24)6-4-14)21-20(22(25)32)23(30-29-21)28-19-12-26-9-10-27-19/h3-12,31H,2,13H2,1H3,(H2,25,32)(H2,27,28,29,30)
InChIKeyNQVMJEOCAMCPOI-UHFFFAOYSA-N
MW511.54 g/mol
LogP3.19
Rot. Bonds10

About 5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide

5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide (PubChem CID 166904985) has the molecular formula C23H22FN7O4S and a molecular weight of 511.54 g/mol. Its IUPAC name is 5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
PubChem CID166904985
Molecular FormulaC23H22FN7O4S
Molecular Weight511.54 g/mol
Exact Mass511.14
IUPAC Name5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(-c2[nH]nc(Nc3cnccn3)c2C(N)=O)c(OCc2ccc(F)cc2)c1
InChIInChI=1S/C23H22FN7O4S/c1-2-36(33,34)31-16-7-8-17(18(11-16)35-13-14-3-5-15(24)6-4-14)21-20(22(25)32)23(30-29-21)28-19-12-26-9-10-27-19/h3-12,31H,2,13H2,1H3,(H2,25,32)(H2,27,28,29,30)
InChIKeyNQVMJEOCAMCPOI-UHFFFAOYSA-N
XLogP3.19
TPSA164.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
CID 166905103
5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[(5-methylpyrazin-2-yl)amino]-1H-pyrazole-4-carboxamide
CID 166905167
5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine
CID 168945561
5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
CID 166905178
1-(4-fluorophenyl)-N-pyrazin-2-ylmethanesulfonamide
CID 86804588
3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
CID 175430511
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide
CID 175430517
5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentoxy]pyrazin-2-yl]amino]-1H-pyrazole-4-carboxamide
CID 168945976
5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide
CID 175430526
N-(4-fluorophenyl)-4-[(pyrazin-2-ylamino)methyl]benzamide
CID 122144317
5-[3-[(1S)-1-(4-fluorophenyl)ethoxy]-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]-1H-pyrazole-4-carboxamide
CID 166905181

Frequently Asked Questions

What is the IUPAC name of 5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide (CID 166904985) is 5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide is CCS(=O)(=O)Nc1ccc(-c2[nH]nc(Nc3cnccn3)c2C(N)=O)c(OCc2ccc(F)cc2)c1.
What is the InChIKey of 5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is NQVMJEOCAMCPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O4S/c1-2-36(33,34)31-16-7-8-17(18(11-16)35-13-14-3-5-15(24)6-4-14)21-20(22(25)32)23(30-29-21)28-19-12-26-9-10-27-19/h3-12,31H,2,13H2,1H3,(H2,25,32)(H2,27,28,29,30).
What are the key properties of 5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide?
5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 3.19, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166904985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).