1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C39H48ClN9O3 — CID 86343141

About 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-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-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 86343141) has the molecular formula C39H48ClN9O3 and a molecular weight of 726.33 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-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-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 86343141
• Molecular Formula: C39H48ClN9O3
• Molecular Weight: 726.33 g/mol
• Exact Mass: 725.36
• IUPAC Name: 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CN(C)CCOc1cc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@@H]5CCCN5C)n4c3)c3ccccc32)ccc1Cl
• InChI: InChI=1S/C39H48ClN9O3/c1-39(2,3)34-23-36(49(45-34)25-13-15-29(40)33(22-25)51-21-20-46(4)5)42-38(50)41-30-16-17-32(28-11-8-7-10-27(28)30)52-26-14-18-35-43-44-37(48(35)24-26)31-12-9-19-47(31)6/h7-8,10-11,13-15,18,22-24,30-32H,9,12,16-17,19-21H2,1-6H3,(H2,41,42,50)/t30-,31-,32+/m0/s1
• InChIKey: ZMESETXYPKJPHJ-OWHBQTKESA-N
• XLogP: 7.35
• TPSA: 114.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.33
LogP ≤ 5	7.35
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-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-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-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 86343141) is 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-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-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-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-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CN(C)CCOc1cc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@@H]5CCCN5C)n4c3)c3ccccc32)ccc1Cl.

What is the InChIKey of 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is ZMESETXYPKJPHJ-OWHBQTKESA-N. The full InChI is InChI=1S/C39H48ClN9O3/c1-39(2,3)34-23-36(49(45-34)25-13-15-29(40)33(22-25)51-21-20-46(4)5)42-38(50)41-30-16-17-32(28-11-8-7-10-27(28)30)52-26-14-18-35-43-44-37(48(35)24-26)31-12-9-19-47(31)6/h7-8,10-11,13-15,18,22-24,30-32H,9,12,16-17,19-21H2,1-6H3,(H2,41,42,50)/t30-,31-,32+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-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-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-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 726.33 g/mol, XLogP of 7.35, 10 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-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-methylpyrrolidin-2-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 86343141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).