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

C23H25BrF2N4O2S — CID 58140242

IUPACN-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2cc(F)c(F)cc2Br)C2CC2)cn1
InChIInChI=1S/C23H25BrF2N4O2S/c1-13-5-8-15(11-27-13)33(31,32)29-21(14-6-7-14)17-12-28-30(23(2,3)4)22(17)16-9-19(25)20(26)10-18(16)24/h5,8-12,14,21,29H,6-7H2,1-4H3
InChIKeyQEPQEQIZULZNGQ-UHFFFAOYSA-N
MW539.45 g/mol
LogP5.48
Rot. Bonds6

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

N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide (PubChem CID 58140242) has the molecular formula C23H25BrF2N4O2S and a molecular weight of 539.45 g/mol. Its IUPAC name is N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide
PubChem CID58140242
Molecular FormulaC23H25BrF2N4O2S
Molecular Weight539.45 g/mol
Exact Mass538.08
IUPAC NameN-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2cc(F)c(F)cc2Br)C2CC2)cn1
InChIInChI=1S/C23H25BrF2N4O2S/c1-13-5-8-15(11-27-13)33(31,32)29-21(14-6-7-14)17-12-28-30(23(2,3)4)22(17)16-9-19(25)20(26)10-18(16)24/h5,8-12,14,21,29H,6-7H2,1-4H3
InChIKeyQEPQEQIZULZNGQ-UHFFFAOYSA-N
XLogP5.48
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide?
The IUPAC name of N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide (CID 58140242) is N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide?
The canonical SMILES for N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide is Cc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2cc(F)c(F)cc2Br)C2CC2)cn1.
What is the InChIKey of N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide?
The InChIKey is QEPQEQIZULZNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF2N4O2S/c1-13-5-8-15(11-27-13)33(31,32)29-21(14-6-7-14)17-12-28-30(23(2,3)4)22(17)16-9-19(25)20(26)10-18(16)24/h5,8-12,14,21,29H,6-7H2,1-4H3.
What are the key properties of N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide?
N-[[5-(2-bromo-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide has a molecular weight of 539.45 g/mol, XLogP of 5.48, 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-4,5-difluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-methylpyridine-3-sulfonamide is sourced from PubChem (CID 58140242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).