ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate

C21H22F3N5O3 — CID 44765273

IUPACethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N[C@H](c2nnc3c(C(F)(F)F)cccn23)C(C)C)c1
InChIInChI=1S/C21H22F3N5O3/c1-4-32-19(30)13-7-5-8-14(11-13)25-20(31)26-16(12(2)3)18-28-27-17-15(21(22,23)24)9-6-10-29(17)18/h5-12,16H,4H2,1-3H3,(H2,25,26,31)/t16-/m0/s1
InChIKeyXMJFZFWIDROBMU-INIZCTEOSA-N
MW449.43 g/mol
LogP4.44
Rot. Bonds6

About ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate

ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate (PubChem CID 44765273) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate
PubChem CID44765273
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Nameethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N[C@H](c2nnc3c(C(F)(F)F)cccn23)C(C)C)c1
InChIInChI=1S/C21H22F3N5O3/c1-4-32-19(30)13-7-5-8-14(11-13)25-20(31)26-16(12(2)3)18-28-27-17-15(21(22,23)24)9-6-10-29(17)18/h5-12,16H,4H2,1-3H3,(H2,25,26,31)/t16-/m0/s1
InChIKeyXMJFZFWIDROBMU-INIZCTEOSA-N
XLogP4.44
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-({[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)benzoate
CID 2164709
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CID 44525934
US9873709, Example 2-264
CID 117950892
Ethyl 3-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}benzoate
CID 3240080
3-[2-(4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 646720
3-[2-(4-Methyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 652613
US11345676, Example 27
CID 135348133
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate
CID 168679314
Ethyl 3-(3-{3-phenyl-3H-imidazo[4,5-B]pyridin-2-YL}propanamido)benzoate
CID 16009217
3-{2-[4-(3-Methoxy-propyl)-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester
CID 647075
Methyl 2-[(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)amino]benzoate
CID 2231092
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate (CID 44765273) is ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)N[C@H](c2nnc3c(C(F)(F)F)cccn23)C(C)C)c1.
What is the InChIKey of ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate?
The InChIKey is XMJFZFWIDROBMU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-4-32-19(30)13-7-5-8-14(11-13)25-20(31)26-16(12(2)3)18-28-27-17-15(21(22,23)24)9-6-10-29(17)18/h5-12,16H,4H2,1-3H3,(H2,25,26,31)/t16-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate?
ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate has a molecular weight of 449.43 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate is sourced from PubChem (CID 44765273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).