1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid

C44H57FN10O4 — CID 86344440

About 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid

1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (PubChem CID 86344440) has the molecular formula C44H57FN10O4 and a molecular weight of 809.00 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
• PubChem CID: 86344440
• Molecular Formula: C44H57FN10O4
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.45
• IUPAC Name: 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
• SMILES: C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cc(F)cc(CN5CCN(C)CC5)c4)c4ccccc43)cn12.O=CO
• InChI: InChI=1S/C43H55FN10O2.CH2O2/c1-28-10-9-11-29(2)53(28)42-48-47-39-17-14-33(27-52(39)42)56-37-16-15-36(34-12-7-8-13-35(34)37)45-41(55)46-40-25-38(43(3,4)5)49-54(40)32-23-30(22-31(44)24-32)26-51-20-18-50(6)19-21-51;2-1-3/h7-8,12-14,17,22-25,27-29,36-37H,9-11,15-16,18-21,26H2,1-6H3,(H2,45,46,55);1H,(H,2,3)/t28-,29+,36-,37+;/m0./s1
• InChIKey: AJDUMLDJQMLXMP-AUDOQGBSSA-N
• XLogP: 7.34
• TPSA: 145.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.00
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

The IUPAC name of 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (CID 86344440) is 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

The canonical SMILES for 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid is C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cc(F)cc(CN5CCN(C)CC5)c4)c4ccccc43)cn12.O=CO.

What is the InChIKey of 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

The InChIKey is AJDUMLDJQMLXMP-AUDOQGBSSA-N. The full InChI is InChI=1S/C43H55FN10O2.CH2O2/c1-28-10-9-11-29(2)53(28)42-48-47-39-17-14-33(27-52(39)42)56-37-16-15-36(34-12-7-8-13-35(34)37)45-41(55)46-40-25-38(43(3,4)5)49-54(40)32-23-30(22-31(44)24-32)26-51-20-18-50(6)19-21-51;2-1-3/h7-8,12-14,17,22-25,27-29,36-37H,9-11,15-16,18-21,26H2,1-6H3,(H2,45,46,55);1H,(H,2,3)/t28-,29+,36-,37+;/m0./s1.

What are the key properties of 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?

1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid has a molecular weight of 809.00 g/mol, XLogP of 7.34, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid is sourced from PubChem (CID 86344440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).