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]triazol-1-yl]propanoic acid

C23H19ClF5N9O3 — CID 129242591

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]triazol-1-yl]propanoic acid
SMILESCC1(c2cn(CCC(=O)O)nn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C23H19ClF5N9O3/c1-21(13-9-37(36-34-13)6-4-14(39)40)15-17(30)31-19(32-18(15)33-20(21)41)16-11-3-2-10(24)8-12(11)38(35-16)7-5-22(25,26)23(27,28)29/h2-3,8-9H,4-7H2,1H3,(H,39,40)(H3,30,31,32,33,41)
InChIKeyPZUKIMCVJMANMJ-UHFFFAOYSA-N
MW599.91 g/mol
LogP3.64
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]triazol-1-yl]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]triazol-1-yl]propanoic acid (PubChem CID 129242591) has the molecular formula C23H19ClF5N9O3 and a molecular weight of 599.91 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]triazol-1-yl]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]triazol-1-yl]propanoic acid
PubChem CID129242591
Molecular FormulaC23H19ClF5N9O3
Molecular Weight599.91 g/mol
Exact Mass599.12
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]triazol-1-yl]propanoic acid
SMILESCC1(c2cn(CCC(=O)O)nn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C23H19ClF5N9O3/c1-21(13-9-37(36-34-13)6-4-14(39)40)15-17(30)31-19(32-18(15)33-20(21)41)16-11-3-2-10(24)8-12(11)38(35-16)7-5-22(25,26)23(27,28)29/h2-3,8-9H,4-7H2,1H3,(H,39,40)(H3,30,31,32,33,41)
InChIKeyPZUKIMCVJMANMJ-UHFFFAOYSA-N
XLogP3.64
TPSA166.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.91
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]triazol-1-yl]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]triazol-1-yl]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]triazol-1-yl]propanoic acid (CID 129242591) 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]triazol-1-yl]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]triazol-1-yl]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]triazol-1-yl]propanoic acid is CC1(c2cn(CCC(=O)O)nn2)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]triazol-1-yl]propanoic acid?
The InChIKey is PZUKIMCVJMANMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF5N9O3/c1-21(13-9-37(36-34-13)6-4-14(39)40)15-17(30)31-19(32-18(15)33-20(21)41)16-11-3-2-10(24)8-12(11)38(35-16)7-5-22(25,26)23(27,28)29/h2-3,8-9H,4-7H2,1H3,(H,39,40)(H3,30,31,32,33,41).
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]triazol-1-yl]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]triazol-1-yl]propanoic acid has a molecular weight of 599.91 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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]triazol-1-yl]propanoic acid is sourced from PubChem (CID 129242591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).