1-[3-tert-butyl-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C40H53N11O3 — CID 86345778

About 1-[3-tert-butyl-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 86345778) has the molecular formula C40H53N11O3 and a molecular weight of 735.94 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 86345778
• Molecular Formula: C40H53N11O3
• Molecular Weight: 735.94 g/mol
• Exact Mass: 735.43
• IUPAC Name: 1-[3-tert-butyl-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCC[C@H]5CO)c4)c4ccccc43)cn12
• InChI: InChI=1S/C40H53N11O3/c1-27-10-7-8-19-49(27)39-45-44-36-17-14-30(25-50(36)39)54-34-16-15-33(31-12-5-6-13-32(31)34)42-38(53)43-37-22-35(40(2,3)4)46-51(37)29-23-41-48(24-29)21-20-47-18-9-11-28(47)26-52/h5-6,12-14,17,22-25,27-28,33-34,52H,7-11,15-16,18-21,26H2,1-4H3,(H2,42,43,53)/t27-,28-,33-,34+/m0/s1
• InChIKey: WQDCFKQMSKXGPB-IFYYNRDRSA-N
• XLogP: 6.02
• TPSA: 142.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.94
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 86345778) is 1-[3-tert-butyl-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCC[C@H]5CO)c4)c4ccccc43)cn12.

What is the InChIKey of 1-[3-tert-butyl-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is WQDCFKQMSKXGPB-IFYYNRDRSA-N. The full InChI is InChI=1S/C40H53N11O3/c1-27-10-7-8-19-49(27)39-45-44-36-17-14-30(25-50(36)39)54-34-16-15-33(31-12-5-6-13-32(31)34)42-38(53)43-37-22-35(40(2,3)4)46-51(37)29-23-41-48(24-29)21-20-47-18-9-11-28(47)26-52/h5-6,12-14,17,22-25,27-28,33-34,52H,7-11,15-16,18-21,26H2,1-4H3,(H2,42,43,53)/t27-,28-,33-,34+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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 735.94 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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 86345778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).