methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate

C21H16ClFN4O3 — CID 166161814

IUPACmethyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cnn(Cc3cnc(-c4ccc(F)c(OC)c4)nc3)c12
InChIInChI=1S/C21H16ClFN4O3/c1-29-18-6-13(3-4-17(18)23)20-24-8-12(9-25-20)11-27-19-14(10-26-27)5-15(22)7-16(19)21(28)30-2/h3-10H,11H2,1-2H3
InChIKeyRSLGIYMMVKUGLA-UHFFFAOYSA-N
MW426.84 g/mol
LogP4.13
Rot. Bonds5

About methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate

methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate (PubChem CID 166161814) has the molecular formula C21H16ClFN4O3 and a molecular weight of 426.84 g/mol. Its IUPAC name is methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate
PubChem CID166161814
Molecular FormulaC21H16ClFN4O3
Molecular Weight426.84 g/mol
Exact Mass426.09
IUPAC Namemethyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cnn(Cc3cnc(-c4ccc(F)c(OC)c4)nc3)c12
InChIInChI=1S/C21H16ClFN4O3/c1-29-18-6-13(3-4-17(18)23)20-24-8-12(9-25-20)11-27-19-14(10-26-27)5-15(22)7-16(19)21(28)30-2/h3-10H,11H2,1-2H3
InChIKeyRSLGIYMMVKUGLA-UHFFFAOYSA-N
XLogP4.13
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate?
The IUPAC name of methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate (CID 166161814) is methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate.
What is the SMILES notation for methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate?
The canonical SMILES for methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate is COC(=O)c1cc(Cl)cc2cnn(Cc3cnc(-c4ccc(F)c(OC)c4)nc3)c12.
What is the InChIKey of methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate?
The InChIKey is RSLGIYMMVKUGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3/c1-29-18-6-13(3-4-17(18)23)20-24-8-12(9-25-20)11-27-19-14(10-26-27)5-15(22)7-16(19)21(28)30-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate?
methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate has a molecular weight of 426.84 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate is sourced from PubChem (CID 166161814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).