N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide

C25H26BrF4N3O2S — CID 46935545

IUPACN-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide
SMILESCOc1cc(C(F)(F)F)ccc1S(=O)N[C@@H](c1cnn(C(C)(C)C)c1-c1ccc(F)cc1Br)C1CC1
InChIInChI=1S/C25H26BrF4N3O2S/c1-24(2,3)33-23(17-9-8-16(27)12-19(17)26)18(13-31-33)22(14-5-6-14)32-36(34)21-10-7-15(25(28,29)30)11-20(21)35-4/h7-14,22,32H,5-6H2,1-4H3/t22-,36?/m1/s1
InChIKeyRIWNYESTWUAKBD-FKZKSYQESA-N
MW588.47 g/mol
LogP7.00
Rot. Bonds7

About N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide

N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide (PubChem CID 46935545) has the molecular formula C25H26BrF4N3O2S and a molecular weight of 588.47 g/mol. Its IUPAC name is N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound NameN-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide
PubChem CID46935545
Molecular FormulaC25H26BrF4N3O2S
Molecular Weight588.47 g/mol
Exact Mass587.09
IUPAC NameN-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide
SMILESCOc1cc(C(F)(F)F)ccc1S(=O)N[C@@H](c1cnn(C(C)(C)C)c1-c1ccc(F)cc1Br)C1CC1
InChIInChI=1S/C25H26BrF4N3O2S/c1-24(2,3)33-23(17-9-8-16(27)12-19(17)26)18(13-31-33)22(14-5-6-14)32-36(34)21-10-7-15(25(28,29)30)11-20(21)35-4/h7-14,22,32H,5-6H2,1-4H3/t22-,36?/m1/s1
InChIKeyRIWNYESTWUAKBD-FKZKSYQESA-N
XLogP7.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.47
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide (CID 46935545) is N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide is COc1cc(C(F)(F)F)ccc1S(=O)N[C@@H](c1cnn(C(C)(C)C)c1-c1ccc(F)cc1Br)C1CC1.
What is the InChIKey of N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide?
The InChIKey is RIWNYESTWUAKBD-FKZKSYQESA-N. The full InChI is InChI=1S/C25H26BrF4N3O2S/c1-24(2,3)33-23(17-9-8-16(27)12-19(17)26)18(13-31-33)22(14-5-6-14)32-36(34)21-10-7-15(25(28,29)30)11-20(21)35-4/h7-14,22,32H,5-6H2,1-4H3/t22-,36?/m1/s1.
What are the key properties of N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide?
N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide has a molecular weight of 588.47 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-2-methoxy-4-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 46935545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).