1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C42H53N9O3 — CID 86687224

About 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-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-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 86687224) has the molecular formula C42H53N9O3 and a molecular weight of 731.95 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-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-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 86687224
• Molecular Formula: C42H53N9O3
• Molecular Weight: 731.95 g/mol
• Exact Mass: 731.43
• IUPAC Name: 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(CN5CCOCC5)c4)c4ccccc43)cn12
• InChI: InChI=1S/C42H53N9O3/c1-28-10-8-11-29(2)50(28)41-46-45-38-19-16-32(27-49(38)41)54-36-18-17-35(33-14-6-7-15-34(33)36)43-40(52)44-39-25-37(42(3,4)5)47-51(39)31-13-9-12-30(24-31)26-48-20-22-53-23-21-48/h6-7,9,12-16,19,24-25,27-29,35-36H,8,10-11,17-18,20-23,26H2,1-5H3,(H2,43,44,52)/t28-,29+,35-,36+/m0/s1
• InChIKey: KAMLDRNLCVCUPZ-XQRROEBWSA-N
• XLogP: 7.59
• 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	731.95
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-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-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 86687224) is 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-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-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-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-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(CN5CCOCC5)c4)c4ccccc43)cn12.

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

The InChIKey is KAMLDRNLCVCUPZ-XQRROEBWSA-N. The full InChI is InChI=1S/C42H53N9O3/c1-28-10-8-11-29(2)50(28)41-46-45-38-19-16-32(27-49(38)41)54-36-18-17-35(33-14-6-7-15-34(33)36)43-40(52)44-39-25-37(42(3,4)5)47-51(39)31-13-9-12-30(24-31)26-48-20-22-53-23-21-48/h6-7,9,12-16,19,24-25,27-29,35-36H,8,10-11,17-18,20-23,26H2,1-5H3,(H2,43,44,52)/t28-,29+,35-,36+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-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-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-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 731.95 g/mol, XLogP of 7.59, 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-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-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 86687224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).