4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C22H18ClF5N8O — CID 89438235

IUPAC4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)cn1
InChIInChI=1S/C22H18ClF5N8O/c1-20(10-8-30-35(2)9-10)14-16(29)31-18(32-17(14)33-19(20)37)15-12-4-3-11(23)7-13(12)36(34-15)6-5-21(24,25)22(26,27)28/h3-4,7-9H,5-6H2,1-2H3,(H3,29,31,32,33,37)
InChIKeyQLBFCLVIIZYBHH-UHFFFAOYSA-N
MW540.88 g/mol
LogP4.31
Rot. Bonds5

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

4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 89438235) has the molecular formula C22H18ClF5N8O and a molecular weight of 540.88 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID89438235
Molecular FormulaC22H18ClF5N8O
Molecular Weight540.88 g/mol
Exact Mass540.12
IUPAC Name4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)cn1
InChIInChI=1S/C22H18ClF5N8O/c1-20(10-8-30-35(2)9-10)14-16(29)31-18(32-17(14)33-19(20)37)15-12-4-3-11(23)7-13(12)36(34-15)6-5-21(24,25)22(26,27)28/h3-4,7-9H,5-6H2,1-2H3,(H3,29,31,32,33,37)
InChIKeyQLBFCLVIIZYBHH-UHFFFAOYSA-N
XLogP4.31
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.88
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 89438235) is 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1cc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)cn1.
What is the InChIKey of 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QLBFCLVIIZYBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF5N8O/c1-20(10-8-30-35(2)9-10)14-16(29)31-18(32-17(14)33-19(20)37)15-12-4-3-11(23)7-13(12)36(34-15)6-5-21(24,25)22(26,27)28/h3-4,7-9H,5-6H2,1-2H3,(H3,29,31,32,33,37).
What are the key properties of 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 540.88 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 89438235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).