methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride

C87H72ClF9N16O5 — CID 159505469

IUPACmethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride
SMILESCOC(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)n2c1.C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(C(=O)N4CCCCC4)cn23)n1)c1ccccc1.C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(C(=O)O)cn23)n1)c1ccccc1.Cl
InChIInChI=1S/C32H29F3N6O.C28H22F3N5O2.C27H20F3N5O2.ClH/c1-21(22-9-4-2-5-10-22)37-31-36-16-15-26(38-31)29-28(23-11-8-12-25(19-23)32(33,34)35)39-27-14-13-24(20-41(27)29)30(42)40-17-6-3-7-18-40;1-17(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;1-16(17-6-3-2-4-7-17)32-26-31-13-12-21(33-26)24-23(18-8-5-9-20(14-18)27(28,29)30)34-22-11-10-19(25(36)37)15-35(22)24;/h2,4-5,8-16,19-21H,3,6-7,17-18H2,1H3,(H,36,37,38);3-17H,1-2H3,(H,32,33,34);2-16H,1H3,(H,36,37)(H,31,32,33);1H/t21-;17-;16-;/m000./s1
InChIKeyZRZMFUONRCCYSU-OLKWGLIMSA-N
MW1628.07 g/mol
LogP20.48
Rot. Bonds18

About methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride

methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride (PubChem CID 159505469) has the molecular formula C87H72ClF9N16O5 and a molecular weight of 1628.07 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;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride
PubChem CID159505469
Molecular FormulaC87H72ClF9N16O5
Molecular Weight1628.07 g/mol
Exact Mass1626.54
IUPAC Namemethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride
SMILESCOC(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)n2c1.C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(C(=O)N4CCCCC4)cn23)n1)c1ccccc1.C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(C(=O)O)cn23)n1)c1ccccc1.Cl
InChIInChI=1S/C32H29F3N6O.C28H22F3N5O2.C27H20F3N5O2.ClH/c1-21(22-9-4-2-5-10-22)37-31-36-16-15-26(38-31)29-28(23-11-8-12-25(19-23)32(33,34)35)39-27-14-13-24(20-41(27)29)30(42)40-17-6-3-7-18-40;1-17(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;1-16(17-6-3-2-4-7-17)32-26-31-13-12-21(33-26)24-23(18-8-5-9-20(14-18)27(28,29)30)34-22-11-10-19(25(36)37)15-35(22)24;/h2,4-5,8-16,19-21H,3,6-7,17-18H2,1H3,(H,36,37,38);3-17H,1-2H3,(H,32,33,34);2-16H,1H3,(H,36,37)(H,31,32,33);1H/t21-;17-;16-;/m000./s1
InChIKeyZRZMFUONRCCYSU-OLKWGLIMSA-N
XLogP20.48
TPSA249.24 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001628.07
LogP ≤ 520.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride with MolForge

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Related Compounds

6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 25027621
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid
CID 58824406
methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 58824601
methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate
CID 58824669
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 58824679
6-[4-[[1-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 68836876
6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 68964065
ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
CID 69018696
N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[7-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
CID 123801918
1-amino-5,5,5-trifluoropentan-2-one;methyl 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]imidazo[1,2-a]pyridine-5-carboxylate;8-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]imidazo[1,2-a]pyridine-5-carboxylic acid;8-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)imidazo[1,2-a]pyridine-5-carboxamide
CID 123960519
Methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate
CID 142199002
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[7-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
CID 144881726

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;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride?
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;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride (CID 159505469) is methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride.
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;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride?
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;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride is COC(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)n2c1.C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(C(=O)N4CCCCC4)cn23)n1)c1ccccc1.C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(C(=O)O)cn23)n1)c1ccccc1.Cl.
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;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride?
The InChIKey is ZRZMFUONRCCYSU-OLKWGLIMSA-N. The full InChI is InChI=1S/C32H29F3N6O.C28H22F3N5O2.C27H20F3N5O2.ClH/c1-21(22-9-4-2-5-10-22)37-31-36-16-15-26(38-31)29-28(23-11-8-12-25(19-23)32(33,34)35)39-27-14-13-24(20-41(27)29)30(42)40-17-6-3-7-18-40;1-17(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;1-16(17-6-3-2-4-7-17)32-26-31-13-12-21(33-26)24-23(18-8-5-9-20(14-18)27(28,29)30)34-22-11-10-19(25(36)37)15-35(22)24;/h2,4-5,8-16,19-21H,3,6-7,17-18H2,1H3,(H,36,37,38);3-17H,1-2H3,(H,32,33,34);2-16H,1H3,(H,36,37)(H,31,32,33);1H/t21-;17-;16-;/m000./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;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride?
methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride has a molecular weight of 1628.07 g/mol, XLogP of 20.48, 18 rotatable bonds, 4 hydrogen bond donors, and 19 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;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 159505469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).