ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate

C29H24F3N5O2 — CID 58824612

IUPACethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCCOC(=O)c1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C29H24F3N5O2/c1-3-39-27(38)21-13-15-37-24(17-21)36-25(20-10-7-11-22(16-20)29(30,31)32)26(37)23-12-14-33-28(35-23)34-18(2)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3,(H,33,34,35)/t18-/m0/s1
InChIKeyPJBHGRMBORIIPB-SFHVURJKSA-N
MW531.54 g/mol
LogP6.83
Rot. Bonds7

About ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate

ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 58824612) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate
PubChem CID58824612
Molecular FormulaC29H24F3N5O2
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Nameethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCCOC(=O)c1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C29H24F3N5O2/c1-3-39-27(38)21-13-15-37-24(17-21)36-25(20-10-7-11-22(16-20)29(30,31)32)26(37)23-12-14-33-28(35-23)34-18(2)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3,(H,33,34,35)/t18-/m0/s1
InChIKeyPJBHGRMBORIIPB-SFHVURJKSA-N
XLogP6.83
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate?
The IUPAC name of ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate (CID 58824612) is ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate?
The canonical SMILES for ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate is CCOC(=O)c1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is PJBHGRMBORIIPB-SFHVURJKSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-3-39-27(38)21-13-15-37-24(17-21)36-25(20-10-7-11-22(16-20)29(30,31)32)26(37)23-12-14-33-28(35-23)34-18(2)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3,(H,33,34,35)/t18-/m0/s1.
What are the key properties of ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate?
ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 531.54 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 58824612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).