1-[3-tert-butyl-1-[4-chloro-3-[3-(oxan-2-yloxy)propoxy]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

C43H53ClN8O5 — CID 134172535

About 1-[3-tert-butyl-1-[4-chloro-3-[3-(oxan-2-yloxy)propoxy]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-chloro-3-[3-(oxan-2-yloxy)propoxy]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 134172535) has the molecular formula C43H53ClN8O5 and a molecular weight of 797.40 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-chloro-3-[3-(oxan-2-yloxy)propoxy]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-chloro-3-[3-(oxan-2-yloxy)propoxy]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: 134172535
• Molecular Formula: C43H53ClN8O5
• Molecular Weight: 797.40 g/mol
• Exact Mass: 796.38
• IUPAC Name: 1-[3-tert-butyl-1-[4-chloro-3-[3-(oxan-2-yloxy)propoxy]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(Cl)c(OCCCOC3CCCCO3)c2)n1
• InChI: InChI=1S/C43H53ClN8O5/c1-43(2,3)37-27-39(52(49-37)29-15-17-33(44)36(26-29)54-24-11-25-56-40-14-7-10-23-55-40)46-41(53)45-34-18-19-35(32-13-6-5-12-31(32)34)57-30-16-20-38-47-48-42(51(38)28-30)50-21-8-4-9-22-50/h5-6,12-13,15-17,20,26-28,34-35,40H,4,7-11,14,18-19,21-25H2,1-3H3,(H2,45,46,53)/t34?,35-,40?/m1/s1
• InChIKey: TZNDOZRVYUZDHF-ZNTHVCLCSA-N
• XLogP: 8.94
• TPSA: 129.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.40
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-chloro-3-[3-(oxan-2-yloxy)propoxy]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-chloro-3-[3-(oxan-2-yloxy)propoxy]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 134172535) is 1-[3-tert-butyl-1-[4-chloro-3-[3-(oxan-2-yloxy)propoxy]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-chloro-3-[3-(oxan-2-yloxy)propoxy]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-chloro-3-[3-(oxan-2-yloxy)propoxy]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(Cl)c(OCCCOC3CCCCO3)c2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-[4-chloro-3-[3-(oxan-2-yloxy)propoxy]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 TZNDOZRVYUZDHF-ZNTHVCLCSA-N. The full InChI is InChI=1S/C43H53ClN8O5/c1-43(2,3)37-27-39(52(49-37)29-15-17-33(44)36(26-29)54-24-11-25-56-40-14-7-10-23-55-40)46-41(53)45-34-18-19-35(32-13-6-5-12-31(32)34)57-30-16-20-38-47-48-42(51(38)28-30)50-21-8-4-9-22-50/h5-6,12-13,15-17,20,26-28,34-35,40H,4,7-11,14,18-19,21-25H2,1-3H3,(H2,45,46,53)/t34?,35-,40?/m1/s1.

What are the key properties of 1-[3-tert-butyl-1-[4-chloro-3-[3-(oxan-2-yloxy)propoxy]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-chloro-3-[3-(oxan-2-yloxy)propoxy]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 797.40 g/mol, XLogP of 8.94, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-chloro-3-[3-(oxan-2-yloxy)propoxy]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 134172535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).