N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine

C27H25F3N6O2S — CID 164608897

IUPACN-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-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(C2CCC2)c1
InChIInChI=1S/C27H25F3N6O2S/c1-17-14-31-26(34-25(17)19-15-32-35(16-19)22-3-2-4-22)33-21-7-10-24-18(13-21)11-12-36(24)39(37,38)23-8-5-20(6-9-23)27(28,29)30/h5-10,13-16,22H,2-4,11-12H2,1H3,(H,31,33,34)
InChIKeyASKRNSPQHJVWTG-UHFFFAOYSA-N
MW554.60 g/mol
LogP5.89
Rot. Bonds6

About N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine

N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine (PubChem CID 164608897) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine.

Molecular Properties

Compound NameN-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine
PubChem CID164608897
Molecular FormulaC27H25F3N6O2S
Molecular Weight554.60 g/mol
Exact Mass554.17
IUPAC NameN-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-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(C2CCC2)c1
InChIInChI=1S/C27H25F3N6O2S/c1-17-14-31-26(34-25(17)19-15-32-35(16-19)22-3-2-4-22)33-21-7-10-24-18(13-21)11-12-36(24)39(37,38)23-8-5-20(6-9-23)27(28,29)30/h5-10,13-16,22H,2-4,11-12H2,1H3,(H,31,33,34)
InChIKeyASKRNSPQHJVWTG-UHFFFAOYSA-N
XLogP5.89
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Jak2/tyk2-IN-1
CID 155817516
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
3-(4-Indazol-1-ylpyrimidin-2-ylamino)-benzenesulfonamide
CID 24959532
4-[[[2-[[3-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 145900919
3-[4-[5-Fluoro-2-[[1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 163211973
N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 164621637
N-carbamimidoyl-4-((4-((2,3-dimethyl-2H-indazole-6-yl)amino)pyrimidin-2-yl)amino) benzenesulfonamide (P1g)
CID 74982365
N-Methyl-N-{1-[3-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-propyl]-piperidin-4-yl}-benzenesulfonamide
CID 10552663
N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 44529831

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine?
The IUPAC name of N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine (CID 164608897) is N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine.
What is the SMILES notation for N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine?
The canonical SMILES for N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-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(C2CCC2)c1.
What is the InChIKey of N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine?
The InChIKey is ASKRNSPQHJVWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2S/c1-17-14-31-26(34-25(17)19-15-32-35(16-19)22-3-2-4-22)33-21-7-10-24-18(13-21)11-12-36(24)39(37,38)23-8-5-20(6-9-23)27(28,29)30/h5-10,13-16,22H,2-4,11-12H2,1H3,(H,31,33,34).
What are the key properties of N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine?
N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine has a molecular weight of 554.60 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyclobutylpyrazol-4-yl)-5-methylpyrimidin-2-yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-5-amine is sourced from PubChem (CID 164608897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).