1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)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

C43H54FN9O5 — CID 86344258

About 1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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 86344258) has the molecular formula C43H54FN9O5 and a molecular weight of 795.96 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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: 86344258
• Molecular Formula: C43H54FN9O5
• Molecular Weight: 795.96 g/mol
• Exact Mass: 795.42
• IUPAC Name: 1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)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(CN5CCOCC5)c4)c4ccccc43)cn12.O=CO
• InChI: InChI=1S/C42H52FN9O3.CH2O2/c1-27-9-8-10-28(2)51(27)41-47-46-38-16-13-32(26-50(38)41)55-36-15-14-35(33-11-6-7-12-34(33)36)44-40(53)45-39-24-37(42(3,4)5)48-52(39)31-22-29(21-30(43)23-31)25-49-17-19-54-20-18-49;2-1-3/h6-7,11-13,16,21-24,26-28,35-36H,8-10,14-15,17-20,25H2,1-5H3,(H2,44,45,53);1H,(H,2,3)/t27-,28+,35-,36+;/m0./s1
• InChIKey: RJEWLASAQBYRGH-SURUNHGOSA-N
• XLogP: 7.43
• TPSA: 151.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.96
LogP ≤ 5	7.43
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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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 86344258) is 1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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(CN5CCOCC5)c4)c4ccccc43)cn12.O=CO.

What is the InChIKey of 1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)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 RJEWLASAQBYRGH-SURUNHGOSA-N. The full InChI is InChI=1S/C42H52FN9O3.CH2O2/c1-27-9-8-10-28(2)51(27)41-47-46-38-16-13-32(26-50(38)41)55-36-15-14-35(33-11-6-7-12-34(33)36)44-40(53)45-39-24-37(42(3,4)5)48-52(39)31-22-29(21-30(43)23-31)25-49-17-19-54-20-18-49;2-1-3/h6-7,11-13,16,21-24,26-28,35-36H,8-10,14-15,17-20,25H2,1-5H3,(H2,44,45,53);1H,(H,2,3)/t27-,28+,35-,36+;/m0./s1.

What are the key properties of 1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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 795.96 g/mol, XLogP of 7.43, 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-(morpholin-4-ylmethyl)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 86344258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).