N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide

C25H29BrF4N4O3SSi — CID 134948087

IUPACN-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
SMILESC[Si](C)(C)CCOCn1cc([C@H](NS(=O)(=O)c2ccc(C(F)(F)F)nc2)C2CC2)c(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C25H29BrF4N4O3SSi/c1-39(2,3)11-10-37-15-34-14-20(24(32-34)19-12-17(26)6-8-21(19)27)23(16-4-5-16)33-38(35,36)18-7-9-22(31-13-18)25(28,29)30/h6-9,12-14,16,23,33H,4-5,10-11,15H2,1-3H3/t23-/m1/s1
InChIKeyMJFNNCQMTCVYDZ-HSZRJFAPSA-N
MW649.58 g/mol
LogP6.61
Rot. Bonds11

About N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide

N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide (PubChem CID 134948087) has the molecular formula C25H29BrF4N4O3SSi and a molecular weight of 649.58 g/mol. Its IUPAC name is N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
PubChem CID134948087
Molecular FormulaC25H29BrF4N4O3SSi
Molecular Weight649.58 g/mol
Exact Mass648.08
IUPAC NameN-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
SMILESC[Si](C)(C)CCOCn1cc([C@H](NS(=O)(=O)c2ccc(C(F)(F)F)nc2)C2CC2)c(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C25H29BrF4N4O3SSi/c1-39(2,3)11-10-37-15-34-14-20(24(32-34)19-12-17(26)6-8-21(19)27)23(16-4-5-16)33-38(35,36)18-7-9-22(31-13-18)25(28,29)30/h6-9,12-14,16,23,33H,4-5,10-11,15H2,1-3H3/t23-/m1/s1
InChIKeyMJFNNCQMTCVYDZ-HSZRJFAPSA-N
XLogP6.61
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.58
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The IUPAC name of N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide (CID 134948087) is N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The canonical SMILES for N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide is C[Si](C)(C)CCOCn1cc([C@H](NS(=O)(=O)c2ccc(C(F)(F)F)nc2)C2CC2)c(-c2cc(Br)ccc2F)n1.
What is the InChIKey of N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The InChIKey is MJFNNCQMTCVYDZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29BrF4N4O3SSi/c1-39(2,3)11-10-37-15-34-14-20(24(32-34)19-12-17(26)6-8-21(19)27)23(16-4-5-16)33-38(35,36)18-7-9-22(31-13-18)25(28,29)30/h6-9,12-14,16,23,33H,4-5,10-11,15H2,1-3H3/t23-/m1/s1.
What are the key properties of N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide has a molecular weight of 649.58 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 134948087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).