N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide

C23H26BrFN4O2S — CID 58140244

IUPACN-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2cc(F)ccc2Br)C2CC2)cn1
InChIInChI=1S/C23H26BrFN4O2S/c1-14-5-9-17(12-26-14)32(30,31)28-21(15-6-7-15)19-13-27-29(23(2,3)4)22(19)18-11-16(25)8-10-20(18)24/h5,8-13,15,21,28H,6-7H2,1-4H3
InChIKeyKEOUWUVBTMZYAO-UHFFFAOYSA-N
MW521.46 g/mol
LogP5.34
Rot. Bonds6

About N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide

N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide (PubChem CID 58140244) has the molecular formula C23H26BrFN4O2S and a molecular weight of 521.46 g/mol. Its IUPAC name is N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide
PubChem CID58140244
Molecular FormulaC23H26BrFN4O2S
Molecular Weight521.46 g/mol
Exact Mass520.09
IUPAC NameN-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2cc(F)ccc2Br)C2CC2)cn1
InChIInChI=1S/C23H26BrFN4O2S/c1-14-5-9-17(12-26-14)32(30,31)28-21(15-6-7-15)19-13-27-29(23(2,3)4)22(19)18-11-16(25)8-10-20(18)24/h5,8-13,15,21,28H,6-7H2,1-4H3
InChIKeyKEOUWUVBTMZYAO-UHFFFAOYSA-N
XLogP5.34
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide?
The IUPAC name of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide (CID 58140244) is N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide?
The canonical SMILES for N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide is Cc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2cc(F)ccc2Br)C2CC2)cn1.
What is the InChIKey of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide?
The InChIKey is KEOUWUVBTMZYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN4O2S/c1-14-5-9-17(12-26-14)32(30,31)28-21(15-6-7-15)19-13-27-29(23(2,3)4)22(19)18-11-16(25)8-10-20(18)24/h5,8-13,15,21,28H,6-7H2,1-4H3.
What are the key properties of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide?
N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide has a molecular weight of 521.46 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide is sourced from PubChem (CID 58140244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).