propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate

C36H40F3N7O4 — CID 167093607

About propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate

propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 167093607) has the molecular formula C36H40F3N7O4 and a molecular weight of 691.76 g/mol. Its IUPAC name is propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate
• PubChem CID: 167093607
• Molecular Formula: C36H40F3N7O4
• Molecular Weight: 691.76 g/mol
• Exact Mass: 691.31
• IUPAC Name: propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate
• SMILES: CC(C)OC(=O)c1ccc2nc(C(C)N3CCC(c4cccc(OCc5ccc6cnn(CC(F)(F)F)c6c5)n4)CC3)n(CC3CCO3)c2n1
• InChI: InChI=1S/C36H40F3N7O4/c1-22(2)50-35(47)30-10-9-29-34(43-30)45(19-27-13-16-48-27)33(42-29)23(3)44-14-11-25(12-15-44)28-5-4-6-32(41-28)49-20-24-7-8-26-18-40-46(31(26)17-24)21-36(37,38)39/h4-10,17-18,22-23,25,27H,11-16,19-21H2,1-3H3
• InChIKey: ZOXBIRLVCLOEGM-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 109.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.76
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate?

The IUPAC name of propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate (CID 167093607) is propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate?

The canonical SMILES for propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate is CC(C)OC(=O)c1ccc2nc(C(C)N3CCC(c4cccc(OCc5ccc6cnn(CC(F)(F)F)c6c5)n4)CC3)n(CC3CCO3)c2n1.

What is the InChIKey of propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate?

The InChIKey is ZOXBIRLVCLOEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N7O4/c1-22(2)50-35(47)30-10-9-29-34(43-30)45(19-27-13-16-48-27)33(42-29)23(3)44-14-11-25(12-15-44)28-5-4-6-32(41-28)49-20-24-7-8-26-18-40-46(31(26)17-24)21-36(37,38)39/h4-10,17-18,22-23,25,27H,11-16,19-21H2,1-3H3.

What are the key properties of propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate?

propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 691.76 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 167093607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).