1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C38H43N9O4 — CID 144753478

About 1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 144753478) has the molecular formula C38H43N9O4 and a molecular weight of 689.82 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 144753478
• Molecular Formula: C38H43N9O4
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.34
• IUPAC Name: 1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)NC2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2ccc(C#N)c(OCCO)c2)n1
• InChI: InChI=1S/C38H43N9O4/c1-38(2,3)33-22-35(47(44-33)26-12-11-25(23-39)32(21-26)50-20-19-48)41-36(49)40-30-14-15-31(29-10-6-5-9-28(29)30)51-27-13-16-34-42-43-37(46(34)24-27)45-17-7-4-8-18-45/h5-6,9-13,16,21-22,24,30-31,48H,4,7-8,14-15,17-20H2,1-3H3,(H2,40,41,49)/t30?,31-/m1/s1
• InChIKey: RDNOIGUGGYGUTI-NLIBRCFJSA-N
• XLogP: 6.22
• TPSA: 154.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 144753478) is 1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)NC2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2ccc(C#N)c(OCCO)c2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is RDNOIGUGGYGUTI-NLIBRCFJSA-N. The full InChI is InChI=1S/C38H43N9O4/c1-38(2,3)33-22-35(47(44-33)26-12-11-25(23-39)32(21-26)50-20-19-48)41-36(49)40-30-14-15-31(29-10-6-5-9-28(29)30)51-27-13-16-34-42-43-37(46(34)24-27)45-17-7-4-8-18-45/h5-6,9-13,16,21-22,24,30-31,48H,4,7-8,14-15,17-20H2,1-3H3,(H2,40,41,49)/t30?,31-/m1/s1.

What are the key properties of 1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[3-tert-butyl-1-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 689.82 g/mol, XLogP of 6.22, 9 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-[4-cyano-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 144753478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).