N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine

C44H36ClF6N7O2S — CID 159261091

IUPACN-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccnc(-c3cccc(S(=O)(=O)NC(C)(C)C)c3)c2)n1.Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C27H25F3N4O2S.C17H11ClF3N3/c1-17-14-24(18-8-10-21(11-9-18)27(28,29)30)33-25(32-17)20-12-13-31-23(16-20)19-6-5-7-22(15-19)37(35,36)34-26(2,3)4;1-10-8-14(11-2-4-13(5-3-11)17(19,20)21)24-16(23-10)12-6-7-22-15(18)9-12/h5-16,34H,1-4H3;2-9H,1H3
InChIKeyKWMZWKYQUXFBJV-UHFFFAOYSA-N
MW876.33 g/mol
LogP11.46
Rot. Bonds7

About N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine

N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 159261091) has the molecular formula C44H36ClF6N7O2S and a molecular weight of 876.33 g/mol. Its IUPAC name is N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound NameN-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID159261091
Molecular FormulaC44H36ClF6N7O2S
Molecular Weight876.33 g/mol
Exact Mass875.22
IUPAC NameN-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccnc(-c3cccc(S(=O)(=O)NC(C)(C)C)c3)c2)n1.Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C27H25F3N4O2S.C17H11ClF3N3/c1-17-14-24(18-8-10-21(11-9-18)27(28,29)30)33-25(32-17)20-12-13-31-23(16-20)19-6-5-7-22(15-19)37(35,36)34-26(2,3)4;1-10-8-14(11-2-4-13(5-3-11)17(19,20)21)24-16(23-10)12-6-7-22-15(18)9-12/h5-16,34H,1-4H3;2-9H,1H3
InChIKeyKWMZWKYQUXFBJV-UHFFFAOYSA-N
XLogP11.46
TPSA123.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.33
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 89613372
1-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 89613399
N-{6-chloro-4-methyl-2'-[(2-methylpyrimidin-4-yl)amino]-3,4'-bipyridin-5-yl}-2,4-difluorobenzenesulfonamide
CID 118237918
N-{6-chloro-5'-fluoro-4-methyl-2'-[(2-methylpyrimidin-4-yl)amino]-3,4'-bipyridin-5-yl}-2,4-difluorobenzenesulfonamide
CID 118238015
N-[2-chloro-5-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249202
N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249279
N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249421
N-[2-chloro-4-methyl-5-[2-[(4-methylpyrimidin-2-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118302652
4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54580033
2-chloro-N-(5-(2-(2-(((1r,4r)-4-(dimethylamino)cyclohexyl)amino) pyrimidin-5-yl)ethyl)-3-fluoro-6-methylpyridin-2-yl)benzenesulfonamide
CID 146775145
US11912668, Example 90
CID 163369490
US11912668, Example 8
CID 163369527

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine (CID 159261091) is N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine is Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccnc(-c3cccc(S(=O)(=O)NC(C)(C)C)c3)c2)n1.Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccnc(Cl)c2)n1.
What is the InChIKey of N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is KWMZWKYQUXFBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2S.C17H11ClF3N3/c1-17-14-24(18-8-10-21(11-9-18)27(28,29)30)33-25(32-17)20-12-13-31-23(16-20)19-6-5-7-22(15-19)37(35,36)34-26(2,3)4;1-10-8-14(11-2-4-13(5-3-11)17(19,20)21)24-16(23-10)12-6-7-22-15(18)9-12/h5-16,34H,1-4H3;2-9H,1H3.
What are the key properties of N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine?
N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 876.33 g/mol, XLogP of 11.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide;2-(2-chloro-4-pyridinyl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 159261091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).