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

C20H16ClF3N8O2 — CID 89438326

IUPAC4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1noc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)n1
InChIInChI=1S/C20H16ClF3N8O2/c1-8-26-18(34-31-8)19(2)12-14(25)27-16(28-15(12)29-17(19)33)13-10-4-3-9(21)7-11(10)32(30-13)6-5-20(22,23)24/h3-4,7H,5-6H2,1-2H3,(H3,25,27,28,29,33)
InChIKeyHELOZHXHUSHNSB-UHFFFAOYSA-N
MW492.85 g/mol
LogP3.63
Rot. Bonds4

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

4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 89438326) has the molecular formula C20H16ClF3N8O2 and a molecular weight of 492.85 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID89438326
Molecular FormulaC20H16ClF3N8O2
Molecular Weight492.85 g/mol
Exact Mass492.10
IUPAC Name4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1noc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)n1
InChIInChI=1S/C20H16ClF3N8O2/c1-8-26-18(34-31-8)19(2)12-14(25)27-16(28-15(12)29-17(19)33)13-10-4-3-9(21)7-11(10)32(30-13)6-5-20(22,23)24/h3-4,7H,5-6H2,1-2H3,(H3,25,27,28,29,33)
InChIKeyHELOZHXHUSHNSB-UHFFFAOYSA-N
XLogP3.63
TPSA137.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.85
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 89438326) is 4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1noc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)n1.
What is the InChIKey of 4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HELOZHXHUSHNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N8O2/c1-8-26-18(34-31-8)19(2)12-14(25)27-16(28-15(12)29-17(19)33)13-10-4-3-9(21)7-11(10)32(30-13)6-5-20(22,23)24/h3-4,7H,5-6H2,1-2H3,(H3,25,27,28,29,33).
What are the key properties of 4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 492.85 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 89438326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).