1-[3-tert-butyl-1-[3-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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

C42H55N9O5 — CID 118373130

IUPAC1-[3-tert-butyl-1-[3-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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
SMILESCCCNCCOc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5C)n4c3)c3ccccc32)c1.O=CO
InChIInChI=1S/C41H53N9O3.CH2O2/c1-6-21-42-22-24-52-30-14-11-13-29(25-30)50-38(26-36(47-50)41(3,4)5)44-39(51)43-34-18-19-35(33-16-8-7-15-32(33)34)53-31-17-20-37-45-46-40(49(37)27-31)48-23-10-9-12-28(48)2;2-1-3/h7-8,11,13-17,20,25-28,34-35,42H,6,9-10,12,18-19,21-24H2,1-5H3,(H2,43,44,51);1H,(H,2,3)/t28?,34-,35+;/m0./s1
InChIKeyUOTNWEVXSYFPTF-ACJPSYFDSA-N
MW765.96 g/mol
LogP7.45
Rot. Bonds12

About 1-[3-tert-butyl-1-[3-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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 118373130) has the molecular formula C42H55N9O5 and a molecular weight of 765.96 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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 Name1-[3-tert-butyl-1-[3-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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 CID118373130
Molecular FormulaC42H55N9O5
Molecular Weight765.96 g/mol
Exact Mass765.43
IUPAC Name1-[3-tert-butyl-1-[3-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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
SMILESCCCNCCOc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5C)n4c3)c3ccccc32)c1.O=CO
InChIInChI=1S/C41H53N9O3.CH2O2/c1-6-21-42-22-24-52-30-14-11-13-29(25-30)50-38(26-36(47-50)41(3,4)5)44-39(51)43-34-18-19-35(33-16-8-7-15-32(33)34)53-31-17-20-37-45-46-40(49(37)27-31)48-23-10-9-12-28(48)2;2-1-3/h7-8,11,13-17,20,25-28,34-35,42H,6,9-10,12,18-19,21-24H2,1-5H3,(H2,43,44,51);1H,(H,2,3)/t28?,34-,35+;/m0./s1
InChIKeyUOTNWEVXSYFPTF-ACJPSYFDSA-N
XLogP7.45
TPSA160.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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 118373130) is 1-[3-tert-butyl-1-[3-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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 CCCNCCOc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5C)n4c3)c3ccccc32)c1.O=CO.
What is the InChIKey of 1-[3-tert-butyl-1-[3-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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 UOTNWEVXSYFPTF-ACJPSYFDSA-N. The full InChI is InChI=1S/C41H53N9O3.CH2O2/c1-6-21-42-22-24-52-30-14-11-13-29(25-30)50-38(26-36(47-50)41(3,4)5)44-39(51)43-34-18-19-35(33-16-8-7-15-32(33)34)53-31-17-20-37-45-46-40(49(37)27-31)48-23-10-9-12-28(48)2;2-1-3/h7-8,11,13-17,20,25-28,34-35,42H,6,9-10,12,18-19,21-24H2,1-5H3,(H2,43,44,51);1H,(H,2,3)/t28?,34-,35+;/m0./s1.
What are the key properties of 1-[3-tert-butyl-1-[3-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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 765.96 g/mol, XLogP of 7.45, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-[2-(propylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(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 118373130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).