ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate

C28H19F4N5O3 — CID 140861910

IUPACethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c(-c3ccccc3)ccc12
InChIInChI=1S/C28H19F4N5O3/c1-2-40-27(39)23-22-10-9-17(16-7-4-3-5-8-16)25(37(22)15-35-23)36-26(38)19-13-18(24-33-11-6-12-34-24)20(14-21(19)29)28(30,31)32/h3-15H,2H2,1H3,(H,36,38)
InChIKeyGORPDLKLVFMGPP-UHFFFAOYSA-N
MW549.48 g/mol
LogP6.05
Rot. Bonds6

About ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate

ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate (PubChem CID 140861910) has the molecular formula C28H19F4N5O3 and a molecular weight of 549.48 g/mol. Its IUPAC name is ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate
PubChem CID140861910
Molecular FormulaC28H19F4N5O3
Molecular Weight549.48 g/mol
Exact Mass549.14
IUPAC Nameethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c(-c3ccccc3)ccc12
InChIInChI=1S/C28H19F4N5O3/c1-2-40-27(39)23-22-10-9-17(16-7-4-3-5-8-16)25(37(22)15-35-23)36-26(38)19-13-18(24-33-11-6-12-34-24)20(14-21(19)29)28(30,31)32/h3-15H,2H2,1H3,(H,36,38)
InChIKeyGORPDLKLVFMGPP-UHFFFAOYSA-N
XLogP6.05
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate with MolForge

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Related Compounds

US10087188, Example 99
CID 121455810
4-[8-amino-3-[(2R)-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137636807
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 155527082
methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903082
US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
US10087188, Example 102
CID 121455690
US10087188, Example 24
CID 121455749
Azaindole derivative 2
CID 76903081
Benzyl 4-[[(2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl)amino]methyl]benzoate
CID 127031630
Ethyl 5-(benzylamino)-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 156014520
Ethyl 6-({[4'-(trifluoromethyl) [1,1'-biphenyl]-4-yl]carbonyl}-amino)imidazo[1,2-a]pyridine-2-carboxylate
CID 23120543

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate?
The IUPAC name of ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate (CID 140861910) is ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate.
What is the SMILES notation for ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate?
The canonical SMILES for ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate is CCOC(=O)c1ncn2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c(-c3ccccc3)ccc12.
What is the InChIKey of ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate?
The InChIKey is GORPDLKLVFMGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F4N5O3/c1-2-40-27(39)23-22-10-9-17(16-7-4-3-5-8-16)25(37(22)15-35-23)36-26(38)19-13-18(24-33-11-6-12-34-24)20(14-21(19)29)28(30,31)32/h3-15H,2H2,1H3,(H,36,38).
What are the key properties of ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate?
ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate has a molecular weight of 549.48 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate is sourced from PubChem (CID 140861910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).