1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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

C40H52N10O5 — CID 121283745

IUPAC1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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
SMILESCC1CCCCN1c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN(C)C)n4)c4ccccc43)cn12.O=CO
InChIInChI=1S/C39H50N10O3.CH2O2/c1-26-12-9-10-21-47(26)38-44-43-34-20-17-27(25-48(34)38)52-31-19-18-30(28-13-7-8-14-29(28)31)40-37(50)42-35-24-32(39(2,3)4)45-49(35)33-15-11-16-36(41-33)51-23-22-46(5)6;2-1-3/h7-8,11,13-17,20,24-26,30-31H,9-10,12,18-19,21-23H2,1-6H3,(H2,40,42,50);1H,(H,2,3)
InChIKeyXYBHEHZJYZVFBY-UHFFFAOYSA-N
MW752.92 g/mol
LogP6.40
Rot. Bonds10

About 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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 121283745) has the molecular formula C40H52N10O5 and a molecular weight of 752.92 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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 CID121283745
Molecular FormulaC40H52N10O5
Molecular Weight752.92 g/mol
Exact Mass752.41
IUPAC Name1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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
SMILESCC1CCCCN1c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN(C)C)n4)c4ccccc43)cn12.O=CO
InChIInChI=1S/C39H50N10O3.CH2O2/c1-26-12-9-10-21-47(26)38-44-43-34-20-17-27(25-48(34)38)52-31-19-18-30(28-13-7-8-14-29(28)31)40-37(50)42-35-24-32(39(2,3)4)45-49(35)33-15-11-16-36(41-33)51-23-22-46(5)6;2-1-3/h7-8,11,13-17,20,24-26,30-31H,9-10,12,18-19,21-23H2,1-6H3,(H2,40,42,50);1H,(H,2,3)
InChIKeyXYBHEHZJYZVFBY-UHFFFAOYSA-N
XLogP6.40
TPSA164.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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 121283745) is 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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 CC1CCCCN1c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN(C)C)n4)c4ccccc43)cn12.O=CO.
What is the InChIKey of 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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 XYBHEHZJYZVFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N10O3.CH2O2/c1-26-12-9-10-21-47(26)38-44-43-34-20-17-27(25-48(34)38)52-31-19-18-30(28-13-7-8-14-29(28)31)40-37(50)42-35-24-32(39(2,3)4)45-49(35)33-15-11-16-36(41-33)51-23-22-46(5)6;2-1-3/h7-8,11,13-17,20,24-26,30-31H,9-10,12,18-19,21-23H2,1-6H3,(H2,40,42,50);1H,(H,2,3).
What are the key properties of 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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 752.92 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]-2-pyridinyl]pyrazol-5-yl]-3-[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 121283745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).