ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

C22H21F3N6O3 — CID 51040553

IUPACethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1cncnc1
InChIInChI=1S/C22H21F3N6O3/c1-3-21(33,22(23,24)25)18-12-30(29-28-18)11-14-5-6-31-16(7-14)8-17(20(32)34-4-2)19(31)15-9-26-13-27-10-15/h5-10,12-13,33H,3-4,11H2,1-2H3
InChIKeyKONBTZSQBHTTCI-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.37
Rot. Bonds7

About ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51040553) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51040553
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Nameethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1cncnc1
InChIInChI=1S/C22H21F3N6O3/c1-3-21(33,22(23,24)25)18-12-30(29-28-18)11-14-5-6-31-16(7-14)8-17(20(32)34-4-2)19(31)15-9-26-13-27-10-15/h5-10,12-13,33H,3-4,11H2,1-2H3
InChIKeyKONBTZSQBHTTCI-UHFFFAOYSA-N
XLogP3.37
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51040553) is ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1cncnc1.
What is the InChIKey of ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is KONBTZSQBHTTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-3-21(33,22(23,24)25)18-12-30(29-28-18)11-14-5-6-31-16(7-14)8-17(20(32)34-4-2)19(31)15-9-26-13-27-10-15/h5-10,12-13,33H,3-4,11H2,1-2H3.
What are the key properties of ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 474.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyrimidin-5-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51040553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).