4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide

C25H24F2N6O5S — CID 147183357

IUPAC4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(F)cccc3F)CC2)c1
InChIInChI=1S/C25H24F2N6O5S/c1-2-21(34)29-16-5-3-6-17(13-16)39(37,38)33-11-9-15(10-12-33)30-25(36)23-20(14-28-32-23)31-24(35)22-18(26)7-4-8-19(22)27/h2-8,13-15H,1,9-12H2,(H,28,32)(H,29,34)(H,30,36)(H,31,35)
InChIKeyBZZXCYCZNULZIN-UHFFFAOYSA-N
MW558.57 g/mol
LogP2.65
Rot. Bonds8

About 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide

4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 147183357) has the molecular formula C25H24F2N6O5S and a molecular weight of 558.57 g/mol. Its IUPAC name is 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide
PubChem CID147183357
Molecular FormulaC25H24F2N6O5S
Molecular Weight558.57 g/mol
Exact Mass558.15
IUPAC Name4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(F)cccc3F)CC2)c1
InChIInChI=1S/C25H24F2N6O5S/c1-2-21(34)29-16-5-3-6-17(13-16)39(37,38)33-11-9-15(10-12-33)30-25(36)23-20(14-28-32-23)31-24(35)22-18(26)7-4-8-19(22)27/h2-8,13-15H,1,9-12H2,(H,28,32)(H,29,34)(H,30,36)(H,31,35)
InChIKeyBZZXCYCZNULZIN-UHFFFAOYSA-N
XLogP2.65
TPSA153.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide (CID 147183357) is 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide is C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(F)cccc3F)CC2)c1.
What is the InChIKey of 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is BZZXCYCZNULZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O5S/c1-2-21(34)29-16-5-3-6-17(13-16)39(37,38)33-11-9-15(10-12-33)30-25(36)23-20(14-28-32-23)31-24(35)22-18(26)7-4-8-19(22)27/h2-8,13-15H,1,9-12H2,(H,28,32)(H,29,34)(H,30,36)(H,31,35).
What are the key properties of 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 558.57 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 147183357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).