methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate

C28H22F3N5O2 — CID 58824601

IUPACmethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)n2c1
InChIInChI=1S/C28H22F3N5O2/c1-17(18-7-4-3-5-8-18)33-27-32-14-13-22(34-27)25-24(19-9-6-10-21(15-19)28(29,30)31)35-23-12-11-20(16-36(23)25)26(37)38-2/h3-17H,1-2H3,(H,32,33,34)/t17-/m0/s1
InChIKeyIWNUXNBKBFWMAW-KRWDZBQOSA-N
MW517.51 g/mol
LogP6.44
Rot. Bonds6

About methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate

methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 58824601) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID58824601
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC Namemethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)n2c1
InChIInChI=1S/C28H22F3N5O2/c1-17(18-7-4-3-5-8-18)33-27-32-14-13-22(34-27)25-24(19-9-6-10-21(15-19)28(29,30)31)35-23-12-11-20(16-36(23)25)26(37)38-2/h3-17H,1-2H3,(H,32,33,34)/t17-/m0/s1
InChIKeyIWNUXNBKBFWMAW-KRWDZBQOSA-N
XLogP6.44
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate (CID 58824601) is methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)n2c1.
What is the InChIKey of methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is IWNUXNBKBFWMAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-17(18-7-4-3-5-8-18)33-27-32-14-13-22(34-27)25-24(19-9-6-10-21(15-19)28(29,30)31)35-23-12-11-20(16-36(23)25)26(37)38-2/h3-17H,1-2H3,(H,32,33,34)/t17-/m0/s1.
What are the key properties of methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate?
methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 58824601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).