5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide

C24H32N8O5S — CID 170045752

IUPAC5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(-c2[nH]nc(NC3=CNCC=N3)c2C(N)=O)cc1OCC1CCN(C(C)=O)CC1
InChIInChI=1S/C24H32N8O5S/c1-3-38(35,36)31-18-5-4-17(12-19(18)37-14-16-6-10-32(11-7-16)15(2)33)22-21(23(25)34)24(30-29-22)28-20-13-26-8-9-27-20/h4-5,9,12-13,16,26,31H,3,6-8,10-11,14H2,1-2H3,(H2,25,34)(H2,28,29,30)
InChIKeyVFVWNFUJWVWRFD-UHFFFAOYSA-N
MW544.64 g/mol
LogP1.46
Rot. Bonds10

About 5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide

5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide (PubChem CID 170045752) has the molecular formula C24H32N8O5S and a molecular weight of 544.64 g/mol. Its IUPAC name is 5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide
PubChem CID170045752
Molecular FormulaC24H32N8O5S
Molecular Weight544.64 g/mol
Exact Mass544.22
IUPAC Name5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(-c2[nH]nc(NC3=CNCC=N3)c2C(N)=O)cc1OCC1CCN(C(C)=O)CC1
InChIInChI=1S/C24H32N8O5S/c1-3-38(35,36)31-18-5-4-17(12-19(18)37-14-16-6-10-32(11-7-16)15(2)33)22-21(23(25)34)24(30-29-22)28-20-13-26-8-9-27-20/h4-5,9,12-13,16,26,31H,3,6-8,10-11,14H2,1-2H3,(H2,25,34)(H2,28,29,30)
InChIKeyVFVWNFUJWVWRFD-UHFFFAOYSA-N
XLogP1.46
TPSA183.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide (CID 170045752) is 5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide is CCS(=O)(=O)Nc1ccc(-c2[nH]nc(NC3=CNCC=N3)c2C(N)=O)cc1OCC1CCN(C(C)=O)CC1.
What is the InChIKey of 5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is VFVWNFUJWVWRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O5S/c1-3-38(35,36)31-18-5-4-17(12-19(18)37-14-16-6-10-32(11-7-16)15(2)33)22-21(23(25)34)24(30-29-22)28-20-13-26-8-9-27-20/h4-5,9,12-13,16,26,31H,3,6-8,10-11,14H2,1-2H3,(H2,25,34)(H2,28,29,30).
What are the key properties of 5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide?
5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 544.64 g/mol, XLogP of 1.46, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-(ethylsulfonylamino)phenyl]-3-(1,2-dihydropyrazin-5-ylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 170045752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).