N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide

C23H24BrF3N4O2S — CID 67505604

IUPACN-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)n1ncc(C(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C2CC2)c1-c1ncccc1Br
InChIInChI=1S/C23H24BrF3N4O2S/c1-22(2,3)31-21(20-18(24)5-4-12-28-20)17(13-29-31)19(14-6-7-14)30-34(32,33)16-10-8-15(9-11-16)23(25,26)27/h4-5,8-14,19,30H,6-7H2,1-3H3
InChIKeyURIDKZSPKVMDEE-UHFFFAOYSA-N
MW557.44 g/mol
LogP5.91
Rot. Bonds6

About N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 67505604) has the molecular formula C23H24BrF3N4O2S and a molecular weight of 557.44 g/mol. Its IUPAC name is N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID67505604
Molecular FormulaC23H24BrF3N4O2S
Molecular Weight557.44 g/mol
Exact Mass556.08
IUPAC NameN-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)n1ncc(C(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C2CC2)c1-c1ncccc1Br
InChIInChI=1S/C23H24BrF3N4O2S/c1-22(2,3)31-21(20-18(24)5-4-12-28-20)17(13-29-31)19(14-6-7-14)30-34(32,33)16-10-8-15(9-11-16)23(25,26)27/h4-5,8-14,19,30H,6-7H2,1-3H3
InChIKeyURIDKZSPKVMDEE-UHFFFAOYSA-N
XLogP5.91
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.44
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 67505604) is N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide is CC(C)(C)n1ncc(C(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C2CC2)c1-c1ncccc1Br.
What is the InChIKey of N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is URIDKZSPKVMDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF3N4O2S/c1-22(2,3)31-21(20-18(24)5-4-12-28-20)17(13-29-31)19(14-6-7-14)30-34(32,33)16-10-8-15(9-11-16)23(25,26)27/h4-5,8-14,19,30H,6-7H2,1-3H3.
What are the key properties of N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 557.44 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromo-2-pyridinyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67505604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).