2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C21H20ClF2N5O4 — CID 88567635

IUPAC2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESN#Cc1ccc(Nc2ncnc(OC3C4COCC3CN(C(=O)OCCF)C4)c2F)c(Cl)c1
InChIInChI=1S/C21H20ClF2N5O4/c22-15-5-12(6-25)1-2-16(15)28-19-17(24)20(27-11-26-19)33-18-13-7-29(21(30)32-4-3-23)8-14(18)10-31-9-13/h1-2,5,11,13-14,18H,3-4,7-10H2,(H,26,27,28)
InChIKeyORCPXRXNGOQWIA-UHFFFAOYSA-N
MW479.87 g/mol
LogP3.32
Rot. Bonds6

About 2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 88567635) has the molecular formula C21H20ClF2N5O4 and a molecular weight of 479.87 g/mol. Its IUPAC name is 2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID88567635
Molecular FormulaC21H20ClF2N5O4
Molecular Weight479.87 g/mol
Exact Mass479.12
IUPAC Name2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESN#Cc1ccc(Nc2ncnc(OC3C4COCC3CN(C(=O)OCCF)C4)c2F)c(Cl)c1
InChIInChI=1S/C21H20ClF2N5O4/c22-15-5-12(6-25)1-2-16(15)28-19-17(24)20(27-11-26-19)33-18-13-7-29(21(30)32-4-3-23)8-14(18)10-31-9-13/h1-2,5,11,13-14,18H,3-4,7-10H2,(H,26,27,28)
InChIKeyORCPXRXNGOQWIA-UHFFFAOYSA-N
XLogP3.32
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of 2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 88567635) is 2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for 2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for 2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is N#Cc1ccc(Nc2ncnc(OC3C4COCC3CN(C(=O)OCCF)C4)c2F)c(Cl)c1.
What is the InChIKey of 2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is ORCPXRXNGOQWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O4/c22-15-5-12(6-25)1-2-16(15)28-19-17(24)20(27-11-26-19)33-18-13-7-29(21(30)32-4-3-23)8-14(18)10-31-9-13/h1-2,5,11,13-14,18H,3-4,7-10H2,(H,26,27,28).
What are the key properties of 2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 479.87 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 88567635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).