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]-2-bromophenyl]propanoic acid

C27H21BrClF5N6O3 — CID 129242477

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]-2-bromophenyl]propanoic acid
SMILESCC1(c2ccc(CCC(=O)O)c(Br)c2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C27H21BrClF5N6O3/c1-25(13-4-2-12(16(28)10-13)3-7-18(41)42)19-21(35)36-23(37-22(19)38-24(25)43)20-15-6-5-14(29)11-17(15)40(39-20)9-8-26(30,31)27(32,33)34/h2,4-6,10-11H,3,7-9H2,1H3,(H,41,42)(H3,35,36,37,38,43)
InChIKeyWLWFREMAMWVCEL-UHFFFAOYSA-N
MW687.85 g/mol
LogP6.35
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]-2-bromophenyl]propanoic 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]-2-bromophenyl]propanoic acid (PubChem CID 129242477) has the molecular formula C27H21BrClF5N6O3 and a molecular weight of 687.85 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]-2-bromophenyl]propanoic 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]-2-bromophenyl]propanoic acid
PubChem CID129242477
Molecular FormulaC27H21BrClF5N6O3
Molecular Weight687.85 g/mol
Exact Mass686.05
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]-2-bromophenyl]propanoic acid
SMILESCC1(c2ccc(CCC(=O)O)c(Br)c2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C27H21BrClF5N6O3/c1-25(13-4-2-12(16(28)10-13)3-7-18(41)42)19-21(35)36-23(37-22(19)38-24(25)43)20-15-6-5-14(29)11-17(15)40(39-20)9-8-26(30,31)27(32,33)34/h2,4-6,10-11H,3,7-9H2,1H3,(H,41,42)(H3,35,36,37,38,43)
InChIKeyWLWFREMAMWVCEL-UHFFFAOYSA-N
XLogP6.35
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.85
LogP ≤ 56.35
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]-2-bromophenyl]propanoic 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]-2-bromophenyl]propanoic 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]-2-bromophenyl]propanoic acid (CID 129242477) 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]-2-bromophenyl]propanoic 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]-2-bromophenyl]propanoic 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]-2-bromophenyl]propanoic acid is CC1(c2ccc(CCC(=O)O)c(Br)c2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21.
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]-2-bromophenyl]propanoic acid?
The InChIKey is WLWFREMAMWVCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClF5N6O3/c1-25(13-4-2-12(16(28)10-13)3-7-18(41)42)19-21(35)36-23(37-22(19)38-24(25)43)20-15-6-5-14(29)11-17(15)40(39-20)9-8-26(30,31)27(32,33)34/h2,4-6,10-11H,3,7-9H2,1H3,(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]-2-bromophenyl]propanoic 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]-2-bromophenyl]propanoic acid has a molecular weight of 687.85 g/mol, XLogP of 6.35, 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]-2-bromophenyl]propanoic acid is sourced from PubChem (CID 129242477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).