methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate

C23H26FN5O4 — CID 163784857

About methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate

methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 163784857) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate
• PubChem CID: 163784857
• Molecular Formula: C23H26FN5O4
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.20
• IUPAC Name: methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate
• SMILES: COC(=O)c1ccn2c(-c3cccc(N[C@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4F)n3)cnc2c1
• InChI: InChI=1S/C23H26FN5O4/c1-23(2,3)33-22(31)28-12-15(24)17(13-28)27-19-7-5-6-16(26-19)18-11-25-20-10-14(21(30)32-4)8-9-29(18)20/h5-11,15,17H,12-13H2,1-4H3,(H,26,27)/t15-,17-/m0/s1
• InChIKey: MRQOUXMPLJQGCG-RDJZCZTQSA-N
• XLogP: 3.55
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate?

The IUPAC name of methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate (CID 163784857) is methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate.

What is the SMILES notation for methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate?

The canonical SMILES for methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(-c3cccc(N[C@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4F)n3)cnc2c1.

What is the InChIKey of methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate?

The InChIKey is MRQOUXMPLJQGCG-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-23(2,3)33-22(31)28-12-15(24)17(13-28)27-19-7-5-6-16(26-19)18-11-25-20-10-14(21(30)32-4)8-9-29(18)20/h5-11,15,17H,12-13H2,1-4H3,(H,26,27)/t15-,17-/m0/s1.

What are the key properties of methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate?

methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 163784857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).