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

C27H25Cl2F3N6O7S — CID 155543597

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24Cl2N6O5S.C2HF3O2/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;3-2(4,5)1(6)7/h2-8,13-15H,1,9-12H2,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7)
InChIKeyBPURUYRATOJWAU-UHFFFAOYSA-N
MW705.50 g/mol
LogP4.31
Rot. Bonds8

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

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155543597) has the molecular formula C27H25Cl2F3N6O7S and a molecular weight of 705.50 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155543597
Molecular FormulaC27H25Cl2F3N6O7S
Molecular Weight705.50 g/mol
Exact Mass704.08
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24Cl2N6O5S.C2HF3O2/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;3-2(4,5)1(6)7/h2-8,13-15H,1,9-12H2,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7)
InChIKeyBPURUYRATOJWAU-UHFFFAOYSA-N
XLogP4.31
TPSA190.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.50
LogP ≤ 54.31
H-Bond Donors ≤ 55
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-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155543597) is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BPURUYRATOJWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O5S.C2HF3O2/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;3-2(4,5)1(6)7/h2-8,13-15H,1,9-12H2,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7).
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 705.50 g/mol, XLogP of 4.31, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155543597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).