3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid

C28H24ClF5N6O3 — CID 129242607

IUPAC3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C28H24ClF5N6O3/c1-13(24(41)42)11-14-3-5-15(6-4-14)26(2)19-21(35)36-23(37-22(19)38-25(26)43)20-17-8-7-16(29)12-18(17)40(39-20)10-9-27(30,31)28(32,33)34/h3-8,12-13H,9-11H2,1-2H3,(H,41,42)(H3,35,36,37,38,43)
InChIKeyYXOMXGVZXSZYDT-UHFFFAOYSA-N
MW622.98 g/mol
LogP5.84
Rot. Bonds8

About 3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid

3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid (PubChem CID 129242607) has the molecular formula C28H24ClF5N6O3 and a molecular weight of 622.98 g/mol. Its IUPAC name is 3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid
PubChem CID129242607
Molecular FormulaC28H24ClF5N6O3
Molecular Weight622.98 g/mol
Exact Mass622.15
IUPAC Name3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C28H24ClF5N6O3/c1-13(24(41)42)11-14-3-5-15(6-4-14)26(2)19-21(35)36-23(37-22(19)38-25(26)43)20-17-8-7-16(29)12-18(17)40(39-20)10-9-27(30,31)28(32,33)34/h3-8,12-13H,9-11H2,1-2H3,(H,41,42)(H3,35,36,37,38,43)
InChIKeyYXOMXGVZXSZYDT-UHFFFAOYSA-N
XLogP5.84
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.98
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid (CID 129242607) is 3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is YXOMXGVZXSZYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF5N6O3/c1-13(24(41)42)11-14-3-5-15(6-4-14)26(2)19-21(35)36-23(37-22(19)38-25(26)43)20-17-8-7-16(29)12-18(17)40(39-20)10-9-27(30,31)28(32,33)34/h3-8,12-13H,9-11H2,1-2H3,(H,41,42)(H3,35,36,37,38,43).
What are the key properties of 3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid?
3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 622.98 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 129242607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).