N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine

C26H25F3N6O2S — CID 164622570

IUPACN-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine
SMILESCc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C26H25F3N6O2S/c1-16(2)34-15-19(14-31-34)24-17(3)13-30-25(33-24)32-21-6-9-23-18(12-21)10-11-35(23)38(36,37)22-7-4-20(5-8-22)26(27,28)29/h4-9,12-16H,10-11H2,1-3H3,(H,30,32,33)
InChIKeyCPAHREFSCZMQCN-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.74
Rot. Bonds6

About N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine

N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine (PubChem CID 164622570) has the molecular formula C26H25F3N6O2S and a molecular weight of 542.59 g/mol. Its IUPAC name is N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine.

Molecular Properties

Compound NameN-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine
PubChem CID164622570
Molecular FormulaC26H25F3N6O2S
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC NameN-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine
SMILESCc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C26H25F3N6O2S/c1-16(2)34-15-19(14-31-34)24-17(3)13-30-25(33-24)32-21-6-9-23-18(12-21)10-11-35(23)38(36,37)22-7-4-20(5-8-22)26(27,28)29/h4-9,12-16H,10-11H2,1-3H3,(H,30,32,33)
InChIKeyCPAHREFSCZMQCN-UHFFFAOYSA-N
XLogP5.74
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Gsk8612
CID 137553174
Benzenesulfonamide, 5-((4-((2,3-dimethyl-2H-indazol-6-yl)amino)-2-pyrimidinyl)amino)-2-methyl-
CID 68319455
3-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10180652
3-({4-[methyl(2-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949548
Jak2/tyk2-IN-1
CID 155817516
3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949546
4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) amino)pyrimidin-2-yl)amino) benzenesulfonamide (P2b)
CID 74982356
4-Cyclopropyl-7-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 45485491
6-(4-Tert-butylphenyl)sulfonyl-7-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 62707362
4-[(4-Pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 10172478
2,4,6-trimethyl-N-[(2S)-1-[(1-pyrimidin-5-ylindazol-4-yl)amino]propan-2-yl]benzenesulfonamide
CID 16665289
3-[[4-[(1,3-Dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 24949545

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine?
The IUPAC name of N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine (CID 164622570) is N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine.
What is the SMILES notation for N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine?
The canonical SMILES for N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine is Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine?
The InChIKey is CPAHREFSCZMQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2S/c1-16(2)34-15-19(14-31-34)24-17(3)13-30-25(33-24)32-21-6-9-23-18(12-21)10-11-35(23)38(36,37)22-7-4-20(5-8-22)26(27,28)29/h4-9,12-16H,10-11H2,1-3H3,(H,30,32,33).
What are the key properties of N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine?
N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine has a molecular weight of 542.59 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine is sourced from PubChem (CID 164622570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).