2-[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]acetic acid

C22H17ClF5N9O3 — CID 129242573

IUPAC2-[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]acetic acid
SMILESCC1(c2cn(CC(=O)O)nn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C22H17ClF5N9O3/c1-20(12-7-36(35-33-12)8-13(38)39)14-16(29)30-18(31-17(14)32-19(20)40)15-10-3-2-9(23)6-11(10)37(34-15)5-4-21(24,25)22(26,27)28/h2-3,6-7H,4-5,8H2,1H3,(H,38,39)(H3,29,30,31,32,40)
InChIKeyNFYSQYNUNGNRGV-UHFFFAOYSA-N
MW585.88 g/mol
LogP3.25
Rot. Bonds7

About 2-[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]acetic acid

2-[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]acetic acid (PubChem CID 129242573) has the molecular formula C22H17ClF5N9O3 and a molecular weight of 585.88 g/mol. Its IUPAC name is 2-[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]acetic acid.

Molecular Properties

Compound Name2-[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]acetic acid
PubChem CID129242573
Molecular FormulaC22H17ClF5N9O3
Molecular Weight585.88 g/mol
Exact Mass585.11
IUPAC Name2-[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]acetic acid
SMILESCC1(c2cn(CC(=O)O)nn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C22H17ClF5N9O3/c1-20(12-7-36(35-33-12)8-13(38)39)14-16(29)30-18(31-17(14)32-19(20)40)15-10-3-2-9(23)6-11(10)37(34-15)5-4-21(24,25)22(26,27)28/h2-3,6-7H,4-5,8H2,1H3,(H,38,39)(H3,29,30,31,32,40)
InChIKeyNFYSQYNUNGNRGV-UHFFFAOYSA-N
XLogP3.25
TPSA166.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.88
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]acetic acid?
The IUPAC name of 2-[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]acetic acid (CID 129242573) is 2-[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]acetic acid.
What is the SMILES notation for 2-[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]acetic acid?
The canonical SMILES for 2-[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]acetic acid is CC1(c2cn(CC(=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 2-[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]acetic acid?
The InChIKey is NFYSQYNUNGNRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF5N9O3/c1-20(12-7-36(35-33-12)8-13(38)39)14-16(29)30-18(31-17(14)32-19(20)40)15-10-3-2-9(23)6-11(10)37(34-15)5-4-21(24,25)22(26,27)28/h2-3,6-7H,4-5,8H2,1H3,(H,38,39)(H3,29,30,31,32,40).
What are the key properties of 2-[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]acetic acid?
2-[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]acetic acid has a molecular weight of 585.88 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]acetic acid is sourced from PubChem (CID 129242573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).