tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate

C90H102ClF4N23O10 — CID 160591960

About tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate

tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 160591960) has the molecular formula C90H102ClF4N23O10 and a molecular weight of 1777.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate
• PubChem CID: 160591960
• Molecular Formula: C90H102ClF4N23O10
• Molecular Weight: 1777.40 g/mol
• Exact Mass: 1775.78
• IUPAC Name: tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1c1cc(C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2cnc3ccc(F)cn23)n1.COC(=O)[C@@H]1CCCN1c1cc(C[C@@H]2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1.COC(=O)[C@@H]1CCCN1c1cc(Cl)nc(-c2cnc3ccc(F)cn23)n1.O=C(O)[C@@H]1CCCN1c1cc(C[C@@H]2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1
• InChI: InChI=1S/C28H35FN6O4.C23H27FN6O2.C22H25FN6O2.C17H15ClFN5O2/c1-28(2,3)39-27(37)33-11-5-7-18(16-33)13-20-14-24(34-12-6-8-21(34)26(36)38-4)32-25(31-20)22-15-30-23-10-9-19(29)17-35(22)23;1-32-23(31)18-5-3-9-29(18)21-11-17(10-15-4-2-8-25-12-15)27-22(28-21)19-13-26-20-7-6-16(24)14-30(19)20;23-15-5-6-19-25-12-18(29(19)13-15)21-26-16(9-14-3-1-7-24-11-14)10-20(27-21)28-8-2-4-17(28)22(30)31;1-26-17(25)11-3-2-6-23(11)15-7-13(18)21-16(22-15)12-8-20-14-5-4-10(19)9-24(12)14/h9-10,14-15,17-18,21H,5-8,11-13,16H2,1-4H3;6-7,11,13-15,18,25H,2-5,8-10,12H2,1H3;5-6,10,12-14,17,24H,1-4,7-9,11H2,(H,30,31);4-5,7-9,11H,2-3,6H2,1H3/t18-,21-;15-,18-;14-,17-;11-/m0000/s1
• InChIKey: RDDKVWGTAHCQGB-WZCXKWPZSA-N
• XLogP: 12.13
• TPSA: 355.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.40
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate (CID 160591960) is tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1cc(C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2cnc3ccc(F)cn23)n1.COC(=O)[C@@H]1CCCN1c1cc(C[C@@H]2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1.COC(=O)[C@@H]1CCCN1c1cc(Cl)nc(-c2cnc3ccc(F)cn23)n1.O=C(O)[C@@H]1CCCN1c1cc(C[C@@H]2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1.

What is the InChIKey of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate?

The InChIKey is RDDKVWGTAHCQGB-WZCXKWPZSA-N. The full InChI is InChI=1S/C28H35FN6O4.C23H27FN6O2.C22H25FN6O2.C17H15ClFN5O2/c1-28(2,3)39-27(37)33-11-5-7-18(16-33)13-20-14-24(34-12-6-8-21(34)26(36)38-4)32-25(31-20)22-15-30-23-10-9-19(29)17-35(22)23;1-32-23(31)18-5-3-9-29(18)21-11-17(10-15-4-2-8-25-12-15)27-22(28-21)19-13-26-20-7-6-16(24)14-30(19)20;23-15-5-6-19-25-12-18(29(19)13-15)21-26-16(9-14-3-1-7-24-11-14)10-20(27-21)28-8-2-4-17(28)22(30)31;1-26-17(25)11-3-2-6-23(11)15-7-13(18)21-16(22-15)12-8-20-14-5-4-10(19)9-24(12)14/h9-10,14-15,17-18,21H,5-8,11-13,16H2,1-4H3;6-7,11,13-15,18,25H,2-5,8-10,12H2,1H3;5-6,10,12-14,17,24H,1-4,7-9,11H2,(H,30,31);4-5,7-9,11H,2-3,6H2,1H3/t18-,21-;15-,18-;14-,17-;11-/m0000/s1.

What are the key properties of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate?

tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 1777.40 g/mol, XLogP of 12.13, 18 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylate;methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 160591960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).