tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone

C56H56ClF3N14O5 — CID 160617405

IUPACtert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCNC1.CC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1Cl
InChIInChI=1S/C24H28FN5O3.C19H20FN5O.C13H8ClFN4O/c1-15(31)18-11-27-22(20-12-26-21-8-7-17(25)14-30(20)21)28-19(18)10-16-6-5-9-29(13-16)23(32)33-24(2,3)4;1-12(26)15-9-23-19(24-16(15)7-13-3-2-6-21-8-13)17-10-22-18-5-4-14(20)11-25(17)18;1-7(20)9-4-17-13(18-12(9)14)10-5-16-11-3-2-8(15)6-19(10)11/h7-8,11-12,14,16H,5-6,9-10,13H2,1-4H3;4-5,9-11,13,21H,2-3,6-8H2,1H3;2-6H,1H3/t16-;13-;/m00./s1
InChIKeyRGGRSKDCYPUBHH-FCUVVQNASA-N
MW1097.60 g/mol
LogP9.78
Rot. Bonds10

About tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone

tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 160617405) has the molecular formula C56H56ClF3N14O5 and a molecular weight of 1097.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone
PubChem CID160617405
Molecular FormulaC56H56ClF3N14O5
Molecular Weight1097.60 g/mol
Exact Mass1096.42
IUPAC Nametert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCNC1.CC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1Cl
InChIInChI=1S/C24H28FN5O3.C19H20FN5O.C13H8ClFN4O/c1-15(31)18-11-27-22(20-12-26-21-8-7-17(25)14-30(20)21)28-19(18)10-16-6-5-9-29(13-16)23(32)33-24(2,3)4;1-12(26)15-9-23-19(24-16(15)7-13-3-2-6-21-8-13)17-10-22-18-5-4-14(20)11-25(17)18;1-7(20)9-4-17-13(18-12(9)14)10-5-16-11-3-2-8(15)6-19(10)11/h7-8,11-12,14,16H,5-6,9-10,13H2,1-4H3;4-5,9-11,13,21H,2-3,6-8H2,1H3;2-6H,1H3/t16-;13-;/m00./s1
InChIKeyRGGRSKDCYPUBHH-FCUVVQNASA-N
XLogP9.78
TPSA222.02 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.60
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone with MolForge

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Related Compounds

Tert-butyl 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 67160308
N-[amino-[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]methyl]-3-[3-[2-(4-fluorophenyl)-6-(methylamino)-4-pyridinyl]imidazo[1,2-a]pyridin-7-yl]-N-methylbenzamide
CID 68486317
Tert-butyl 4-[4-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate
CID 153516800
tert-butyl N-[(1-ethylpiperidin-4-yl)methyl]-N-[6-[[5-fluoro-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]carbamate
CID 155203540
Tert-butyl 4-[2-(4-fluorophenyl)-3-[2-(pyridine-3-carbonylamino)-4-pyridinyl]imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 156406303
Tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
CID 156565932
tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpyrrol-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157087798
6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-a]pyridine-3-carboxamide;1-[6-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]ethanone
CID 158182798
tert-butyl N-[2-chloro-6-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;6-fluoro-2-methylimidazo[1,2-a]pyridine;6-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine;4-methylaniline
CID 158429729
(7S)-N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpyrrol-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 158824217
1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide
CID 158965054
Tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde
CID 159878735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone (CID 160617405) is tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCNC1.CC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.
What is the InChIKey of tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is RGGRSKDCYPUBHH-FCUVVQNASA-N. The full InChI is InChI=1S/C24H28FN5O3.C19H20FN5O.C13H8ClFN4O/c1-15(31)18-11-27-22(20-12-26-21-8-7-17(25)14-30(20)21)28-19(18)10-16-6-5-9-29(13-16)23(32)33-24(2,3)4;1-12(26)15-9-23-19(24-16(15)7-13-3-2-6-21-8-13)17-10-22-18-5-4-14(20)11-25(17)18;1-7(20)9-4-17-13(18-12(9)14)10-5-16-11-3-2-8(15)6-19(10)11/h7-8,11-12,14,16H,5-6,9-10,13H2,1-4H3;4-5,9-11,13,21H,2-3,6-8H2,1H3;2-6H,1H3/t16-;13-;/m00./s1.
What are the key properties of tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone?
tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 1097.60 g/mol, XLogP of 9.78, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-acetyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;1-[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]ethanone;1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 160617405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).