2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine

C25H22ClF5N6O2S — CID 121387147

IUPAC2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(c2ccc(S(C)(=O)=O)cc2)CNc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C25H22ClF5N6O2S/c1-23(13-3-6-15(7-4-13)40(2,38)39)12-33-21-19(23)20(32)34-22(35-21)37-18-8-5-14(26)11-16(18)17(36-37)9-10-24(27,28)25(29,30)31/h3-8,11H,9-10,12H2,1-2H3,(H3,32,33,34,35)
InChIKeyOPMYTFIEUOXMOP-UHFFFAOYSA-N
MW601.00 g/mol
LogP5.32
Rot. Bonds6

About 2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine

2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 121387147) has the molecular formula C25H22ClF5N6O2S and a molecular weight of 601.00 g/mol. Its IUPAC name is 2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID121387147
Molecular FormulaC25H22ClF5N6O2S
Molecular Weight601.00 g/mol
Exact Mass600.11
IUPAC Name2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(c2ccc(S(C)(=O)=O)cc2)CNc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C25H22ClF5N6O2S/c1-23(13-3-6-15(7-4-13)40(2,38)39)12-33-21-19(23)20(32)34-22(35-21)37-18-8-5-14(26)11-16(18)17(36-37)9-10-24(27,28)25(29,30)31/h3-8,11H,9-10,12H2,1-2H3,(H3,32,33,34,35)
InChIKeyOPMYTFIEUOXMOP-UHFFFAOYSA-N
XLogP5.32
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.00
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine (CID 121387147) is 2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine is CC1(c2ccc(S(C)(=O)=O)cc2)CNc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc43)nc(N)c21.
What is the InChIKey of 2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OPMYTFIEUOXMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF5N6O2S/c1-23(13-3-6-15(7-4-13)40(2,38)39)12-33-21-19(23)20(32)34-22(35-21)37-18-8-5-14(26)11-16(18)17(36-37)9-10-24(27,28)25(29,30)31/h3-8,11H,9-10,12H2,1-2H3,(H3,32,33,34,35).
What are the key properties of 2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine?
2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 601.00 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(4-methylsulfonylphenyl)-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 121387147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).