methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate

C14H11ClFN5O2 — CID 87926318

IUPACmethyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate
SMILESCOC(=O)Cc1[nH]nc2cc(Nc3nc(Cl)ncc3F)ccc12
InChIInChI=1S/C14H11ClFN5O2/c1-23-12(22)5-11-8-3-2-7(4-10(8)20-21-11)18-13-9(16)6-17-14(15)19-13/h2-4,6H,5H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyGDZXPYZHJQCTLL-UHFFFAOYSA-N
MW335.73 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate

methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate (PubChem CID 87926318) has the molecular formula C14H11ClFN5O2 and a molecular weight of 335.73 g/mol. Its IUPAC name is methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate
PubChem CID87926318
Molecular FormulaC14H11ClFN5O2
Molecular Weight335.73 g/mol
Exact Mass335.06
IUPAC Namemethyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate
SMILESCOC(=O)Cc1[nH]nc2cc(Nc3nc(Cl)ncc3F)ccc12
InChIInChI=1S/C14H11ClFN5O2/c1-23-12(22)5-11-8-3-2-7(4-10(8)20-21-11)18-13-9(16)6-17-14(15)19-13/h2-4,6H,5H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyGDZXPYZHJQCTLL-UHFFFAOYSA-N
XLogP2.60
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate (CID 87926318) is methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate is COC(=O)Cc1[nH]nc2cc(Nc3nc(Cl)ncc3F)ccc12.
What is the InChIKey of methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate?
The InChIKey is GDZXPYZHJQCTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5O2/c1-23-12(22)5-11-8-3-2-7(4-10(8)20-21-11)18-13-9(16)6-17-14(15)19-13/h2-4,6H,5H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate?
methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate has a molecular weight of 335.73 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2H-indazol-3-yl]acetate is sourced from PubChem (CID 87926318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).