bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C118H135F9N26O13 — CID 158054918

About bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 158054918) has the molecular formula C118H135F9N26O13 and a molecular weight of 2296.53 g/mol. Its IUPAC name is bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
• PubChem CID: 158054918
• Molecular Formula: C118H135F9N26O13
• Molecular Weight: 2296.53 g/mol
• Exact Mass: 2295.06
• IUPAC Name: bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
• SMILES: CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CC3)ccn2)ccn1.CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CCNCC3)ccn2)ccn1.CC(C)(O)c1cc(Nc2cc(Oc3cc(C4CC4)nn3C3C[C@H]4CC[C@@H](C3)O4)ccn2)ccn1.CC(C)(O)c1cc(Nc2cc(Oc3cc(C4CC4)nn3C3C[C@H]4CC[C@@H](C3)O4)ccn2)ccn1.C[C@@H]1CC(n2nc(C(F)(F)F)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)C[C@H](C)O1
• InChI: InChI=1S/2C26H31N5O3.C24H28F3N5O3.C22H25F3N6O2.C20H20F3N5O2/c2*1-26(2,32)23-11-17(7-9-27-23)29-24-14-21(8-10-28-24)34-25-15-22(16-3-4-16)30-31(25)18-12-19-5-6-20(13-18)33-19;1-14-9-17(10-15(2)34-14)32-22(13-20(31-32)24(25,26)27)35-18-6-8-29-21(12-18)30-16-5-7-28-19(11-16)23(3,4)33;1-21(2,32)17-11-14(3-9-27-17)29-19-12-16(6-10-28-19)33-20-13-18(22(23,24)25)30-31(20)15-4-7-26-8-5-15;1-19(2,29)15-9-12(5-7-24-15)26-17-10-14(6-8-25-17)30-18-11-16(20(21,22)23)27-28(18)13-3-4-13/h2*7-11,14-16,18-20,32H,3-6,12-13H2,1-2H3,(H,27,28,29);5-8,11-15,17,33H,9-10H2,1-4H3,(H,28,29,30);3,6,9-13,15,26,32H,4-5,7-8H2,1-2H3,(H,27,28,29);5-11,13,29H,3-4H2,1-2H3,(H,24,25,26)/t2*18?,19-,20+;14-,15+,17?
• InChIKey: FJXSBYHWGIBHFY-ASHPXUMHSA-N
• XLogP: 25.15
• TPSA: 465.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 32
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2296.53
LogP ≤ 5	25.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

The IUPAC name of bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 158054918) is bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

The canonical SMILES for bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CC3)ccn2)ccn1.CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CCNCC3)ccn2)ccn1.CC(C)(O)c1cc(Nc2cc(Oc3cc(C4CC4)nn3C3C[C@H]4CC[C@@H](C3)O4)ccn2)ccn1.CC(C)(O)c1cc(Nc2cc(Oc3cc(C4CC4)nn3C3C[C@H]4CC[C@@H](C3)O4)ccn2)ccn1.C[C@@H]1CC(n2nc(C(F)(F)F)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)C[C@H](C)O1.

What is the InChIKey of bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

The InChIKey is FJXSBYHWGIBHFY-ASHPXUMHSA-N. The full InChI is InChI=1S/2C26H31N5O3.C24H28F3N5O3.C22H25F3N6O2.C20H20F3N5O2/c2*1-26(2,32)23-11-17(7-9-27-23)29-24-14-21(8-10-28-24)34-25-15-22(16-3-4-16)30-31(25)18-12-19-5-6-20(13-18)33-19;1-14-9-17(10-15(2)34-14)32-22(13-20(31-32)24(25,26)27)35-18-6-8-29-21(12-18)30-16-5-7-28-19(11-16)23(3,4)33;1-21(2,32)17-11-14(3-9-27-17)29-19-12-16(6-10-28-19)33-20-13-18(22(23,24)25)30-31(20)15-4-7-26-8-5-15;1-19(2,29)15-9-12(5-7-24-15)26-17-10-14(6-8-25-17)30-18-11-16(20(21,22)23)27-28(18)13-3-4-13/h2*7-11,14-16,18-20,32H,3-6,12-13H2,1-2H3,(H,27,28,29);5-8,11-15,17,33H,9-10H2,1-4H3,(H,28,29,30);3,6,9-13,15,26,32H,4-5,7-8H2,1-2H3,(H,27,28,29);5-11,13,29H,3-4H2,1-2H3,(H,24,25,26)/t2*18?,19-,20+;14-,15+,17?;;.

What are the key properties of bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 2296.53 g/mol, XLogP of 25.15, 32 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-[[4-[3-cyclopropyl-1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol);2-[4-[[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 158054918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).