1-[3-tert-butyl-1-[4-chloro-3-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C41H50ClN9O3 — CID 123417567

About 1-[3-tert-butyl-1-[4-chloro-3-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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 123417567) has the molecular formula C41H50ClN9O3 and a molecular weight of 752.36 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-chloro-3-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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: 123417567
• Molecular Formula: C41H50ClN9O3
• Molecular Weight: 752.36 g/mol
• Exact Mass: 751.37
• IUPAC Name: 1-[3-tert-butyl-1-[4-chloro-3-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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: CN1CCCC(Oc2cc(-n3nc(C(C)(C)C)cc3NC(=O)NC3CCC(Oc4ccc5nnc(N6CCCCC6)n5c4)c4ccccc43)ccc2Cl)C1
• InChI: InChI=1S/C41H50ClN9O3/c1-41(2,3)36-24-38(51(47-36)27-14-16-32(42)35(23-27)54-28-11-10-20-48(4)25-28)44-39(52)43-33-17-18-34(31-13-7-6-12-30(31)33)53-29-15-19-37-45-46-40(50(37)26-29)49-21-8-5-9-22-49/h6-7,12-16,19,23-24,26,28,33-34H,5,8-11,17-18,20-22,25H2,1-4H3,(H2,43,44,52)
• InChIKey: XUDHGMAYLGKAPG-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 114.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.36
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-chloro-3-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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 123417567) is 1-[3-tert-butyl-1-[4-chloro-3-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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 CN1CCCC(Oc2cc(-n3nc(C(C)(C)C)cc3NC(=O)NC3CCC(Oc4ccc5nnc(N6CCCCC6)n5c4)c4ccccc43)ccc2Cl)C1.

What is the InChIKey of 1-[3-tert-butyl-1-[4-chloro-3-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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 XUDHGMAYLGKAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClN9O3/c1-41(2,3)36-24-38(51(47-36)27-14-16-32(42)35(23-27)54-28-11-10-20-48(4)25-28)44-39(52)43-33-17-18-34(31-13-7-6-12-30(31)33)53-29-15-19-37-45-46-40(50(37)26-29)49-21-8-5-9-22-49/h6-7,12-16,19,23-24,26,28,33-34H,5,8-11,17-18,20-22,25H2,1-4H3,(H2,43,44,52).

What are the key properties of 1-[3-tert-butyl-1-[4-chloro-3-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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 752.36 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-chloro-3-(1-methylpiperidin-3-yl)oxyphenyl]pyrazol-5-yl]-3-[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 123417567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).