4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide

C28H31F2N7O5S — CID 151033368

IUPAC4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(F)cccc3F)CC2)c1
InChIInChI=1S/C28H31F2N7O5S/c1-36(2)13-5-10-24(38)32-19-6-3-7-20(16-19)43(41,42)37-14-11-18(12-15-37)33-28(40)26-23(17-31-35-26)34-27(39)25-21(29)8-4-9-22(25)30/h3-10,16-18H,11-15H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39)/b10-5+
InChIKeyMANOLJFSBPUXMB-BJMVGYQFSA-N
MW615.66 g/mol
LogP2.58
Rot. Bonds10

About 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide

4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 151033368) has the molecular formula C28H31F2N7O5S and a molecular weight of 615.66 g/mol. Its IUPAC name is 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide
PubChem CID151033368
Molecular FormulaC28H31F2N7O5S
Molecular Weight615.66 g/mol
Exact Mass615.21
IUPAC Name4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(F)cccc3F)CC2)c1
InChIInChI=1S/C28H31F2N7O5S/c1-36(2)13-5-10-24(38)32-19-6-3-7-20(16-19)43(41,42)37-14-11-18(12-15-37)33-28(40)26-23(17-31-35-26)34-27(39)25-21(29)8-4-9-22(25)30/h3-10,16-18H,11-15H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39)/b10-5+
InChIKeyMANOLJFSBPUXMB-BJMVGYQFSA-N
XLogP2.58
TPSA156.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.66
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide (CID 151033368) is 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide is CN(C)C/C=C/C(=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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is MANOLJFSBPUXMB-BJMVGYQFSA-N. The full InChI is InChI=1S/C28H31F2N7O5S/c1-36(2)13-5-10-24(38)32-19-6-3-7-20(16-19)43(41,42)37-14-11-18(12-15-37)33-28(40)26-23(17-31-35-26)34-27(39)25-21(29)8-4-9-22(25)30/h3-10,16-18H,11-15H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39)/b10-5+.
What are the key properties of 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide?
4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 615.66 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 151033368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).