1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H27F3N4O4 — CID 58414867

IUPAC1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc(Nc2ncnc(OC3CC4COCC(C3)N4C(=O)OC(CF)CF)c2C)c(F)c1
InChIInChI=1S/C23H27F3N4O4/c1-13-3-4-20(19(26)5-13)29-21-14(2)22(28-12-27-21)33-17-6-15-10-32-11-16(7-17)30(15)23(31)34-18(8-24)9-25/h3-5,12,15-18H,6-11H2,1-2H3,(H,27,28,29)
InChIKeyBQEUEBOFRJGOQF-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.03
Rot. Bonds7

About 1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 58414867) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID58414867
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Name1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc(Nc2ncnc(OC3CC4COCC(C3)N4C(=O)OC(CF)CF)c2C)c(F)c1
InChIInChI=1S/C23H27F3N4O4/c1-13-3-4-20(19(26)5-13)29-21-14(2)22(28-12-27-21)33-17-6-15-10-32-11-16(7-17)30(15)23(31)34-18(8-24)9-25/h3-5,12,15-18H,6-11H2,1-2H3,(H,27,28,29)
InChIKeyBQEUEBOFRJGOQF-UHFFFAOYSA-N
XLogP4.03
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 58414867) is 1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1ccc(Nc2ncnc(OC3CC4COCC(C3)N4C(=O)OC(CF)CF)c2C)c(F)c1.
What is the InChIKey of 1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BQEUEBOFRJGOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4/c1-13-3-4-20(19(26)5-13)29-21-14(2)22(28-12-27-21)33-17-6-15-10-32-11-16(7-17)30(15)23(31)34-18(8-24)9-25/h3-5,12,15-18H,6-11H2,1-2H3,(H,27,28,29).
What are the key properties of 1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 480.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 58414867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).