5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide

C23H20ClF2N7O4S — CID 166905178

IUPAC5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
SMILESC[C@H](Oc1cc(-c2[nH]nc(Nc3cnccn3)c2C(N)=O)ccc1NS(=O)(=O)C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF2N7O4S/c1-12(13-2-5-15(24)6-3-13)37-17-10-14(4-7-16(17)33-38(35,36)23(25)26)20-19(21(27)34)22(32-31-20)30-18-11-28-8-9-29-18/h2-12,23,33H,1H3,(H2,27,34)(H2,29,30,31,32)/t12-/m0/s1
InChIKeyZVZJFGCZQPVURP-LBPRGKRZSA-N
MW563.97 g/mol
LogP4.47
Rot. Bonds10

About 5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide

5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide (PubChem CID 166905178) has the molecular formula C23H20ClF2N7O4S and a molecular weight of 563.97 g/mol. Its IUPAC name is 5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
PubChem CID166905178
Molecular FormulaC23H20ClF2N7O4S
Molecular Weight563.97 g/mol
Exact Mass563.10
IUPAC Name5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
SMILESC[C@H](Oc1cc(-c2[nH]nc(Nc3cnccn3)c2C(N)=O)ccc1NS(=O)(=O)C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF2N7O4S/c1-12(13-2-5-15(24)6-3-13)37-17-10-14(4-7-16(17)33-38(35,36)23(25)26)20-19(21(27)34)22(32-31-20)30-18-11-28-8-9-29-18/h2-12,23,33H,1H3,(H2,27,34)(H2,29,30,31,32)/t12-/m0/s1
InChIKeyZVZJFGCZQPVURP-LBPRGKRZSA-N
XLogP4.47
TPSA164.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.97
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide (CID 166905178) is 5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide is C[C@H](Oc1cc(-c2[nH]nc(Nc3cnccn3)c2C(N)=O)ccc1NS(=O)(=O)C(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is ZVZJFGCZQPVURP-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20ClF2N7O4S/c1-12(13-2-5-15(24)6-3-13)37-17-10-14(4-7-16(17)33-38(35,36)23(25)26)20-19(21(27)34)22(32-31-20)30-18-11-28-8-9-29-18/h2-12,23,33H,1H3,(H2,27,34)(H2,29,30,31,32)/t12-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide?
5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 563.97 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166905178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).