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

C42H52FN9O5 — CID 86344444

About 1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-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 86344444) has the molecular formula C42H52FN9O5 and a molecular weight of 781.93 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-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-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: 86344444
• Molecular Formula: C42H52FN9O5
• Molecular Weight: 781.93 g/mol
• Exact Mass: 781.41
• IUPAC Name: 1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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]1CCCCN1c1nnc2ccc(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/C41H50FN9O3.CH2O2/c1-27-9-7-8-16-49(27)40-46-45-37-15-12-31(26-50(37)40)54-35-14-13-34(32-10-5-6-11-33(32)35)43-39(52)44-38-24-36(41(2,3)4)47-51(38)30-22-28(21-29(42)23-30)25-48-17-19-53-20-18-48;2-1-3/h5-6,10-12,15,21-24,26-27,34-35H,7-9,13-14,16-20,25H2,1-4H3,(H2,43,44,52);1H,(H,2,3)/t27-,34-,35+;/m0./s1
• InChIKey: RYIKZNQVAMYUAF-GOLLBQSQSA-N
• XLogP: 7.04
• TPSA: 151.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.93
LogP ≤ 5	7.04
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-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (CID 86344444) is 1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-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]1CCCCN1c1nnc2ccc(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-[(2S)-2-methylpiperidin-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 RYIKZNQVAMYUAF-GOLLBQSQSA-N. The full InChI is InChI=1S/C41H50FN9O3.CH2O2/c1-27-9-7-8-16-49(27)40-46-45-37-15-12-31(26-50(37)40)54-35-14-13-34(32-10-5-6-11-33(32)35)43-39(52)44-38-24-36(41(2,3)4)47-51(38)30-22-28(21-29(42)23-30)25-48-17-19-53-20-18-48;2-1-3/h5-6,10-12,15,21-24,26-27,34-35H,7-9,13-14,16-20,25H2,1-4H3,(H2,43,44,52);1H,(H,2,3)/t27-,34-,35+;/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-[(2S)-2-methylpiperidin-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-[(2S)-2-methylpiperidin-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 781.93 g/mol, XLogP of 7.04, 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-[(2S)-2-methylpiperidin-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 86344444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).