3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide

C56H68F4N20O4 — CID 145332312

About 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide

3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide (PubChem CID 145332312) has the molecular formula C56H68F4N20O4 and a molecular weight of 1161.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide
• PubChem CID: 145332312
• Molecular Formula: C56H68F4N20O4
• Molecular Weight: 1161.29 g/mol
• Exact Mass: 1160.57
• IUPAC Name: 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide
• SMILES: CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OC(c5ccc(F)nc5)c5ccc(N6C[C@H]7CC[C@@H](C6)C7N(C)C(=O)CC(F)(F)F)c6nc(Nc7cnn(CC(=O)N8CCN(C)CC8)c7)nn56)cccn4n3)cn2)CC1
• InChI: InChI=1S/C56H68F4N20O4/c1-70-15-19-73(20-16-70)47(82)33-77-31-40(25-62-77)64-54-66-52-43(5-4-14-79(52)68-54)76-29-38-8-9-39(30-76)50(38)84-51(35-10-13-45(57)61-24-35)42-11-12-44(75-27-36-6-7-37(28-75)49(36)72(3)46(81)23-56(58,59)60)53-67-55(69-80(42)53)65-41-26-63-78(32-41)34-48(83)74-21-17-71(2)18-22-74/h4-5,10-14,24-26,31-32,36-39,49-51H,6-9,15-23,27-30,33-34H2,1-3H3,(H,64,68)(H,65,69)/t36-,37+,38-,39+,49?,50?,51?
• InChIKey: AXSZVBQCUOSTAO-FKJUMFRKSA-N
• XLogP: 4.38
• TPSA: 216.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.29
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide?

The IUPAC name of 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide (CID 145332312) is 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide.

What is the SMILES notation for 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide?

The canonical SMILES for 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OC(c5ccc(F)nc5)c5ccc(N6C[C@H]7CC[C@@H](C6)C7N(C)C(=O)CC(F)(F)F)c6nc(Nc7cnn(CC(=O)N8CCN(C)CC8)c7)nn56)cccn4n3)cn2)CC1.

What is the InChIKey of 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide?

The InChIKey is AXSZVBQCUOSTAO-FKJUMFRKSA-N. The full InChI is InChI=1S/C56H68F4N20O4/c1-70-15-19-73(20-16-70)47(82)33-77-31-40(25-62-77)64-54-66-52-43(5-4-14-79(52)68-54)76-29-38-8-9-39(30-76)50(38)84-51(35-10-13-45(57)61-24-35)42-11-12-44(75-27-36-6-7-37(28-75)49(36)72(3)46(81)23-56(58,59)60)53-67-55(69-80(42)53)65-41-26-63-78(32-41)34-48(83)74-21-17-71(2)18-22-74/h4-5,10-14,24-26,31-32,36-39,49-51H,6-9,15-23,27-30,33-34H2,1-3H3,(H,64,68)(H,65,69)/t36-,37+,38-,39+,49?,50?,51?.

What are the key properties of 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide?

3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide has a molecular weight of 1161.29 g/mol, XLogP of 4.38, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[(1R,5S)-3-[5-[(6-fluoro-3-pyridinyl)-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]methyl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylpropanamide is sourced from PubChem (CID 145332312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).