N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C39H51N9O3 — CID 144753407

About N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 144753407) has the molecular formula C39H51N9O3 and a molecular weight of 693.90 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
• PubChem CID: 144753407
• Molecular Formula: C39H51N9O3
• Molecular Weight: 693.90 g/mol
• Exact Mass: 693.41
• IUPAC Name: N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
• SMILES: CCCOC1CCN(c2nnc3ccc(O[C@@H]4CC[C@H](CCCC(=O)Nc5cc(C(C)(C)C)nn5-c5cnn(C)c5)c5ccccc54)cn23)CC1
• InChI: InChI=1S/C39H51N9O3/c1-6-22-50-29-18-20-46(21-19-29)38-43-42-35-17-15-30(26-47(35)38)51-33-16-14-27(31-11-7-8-12-32(31)33)10-9-13-37(49)41-36-23-34(39(2,3)4)44-48(36)28-24-40-45(5)25-28/h7-8,11-12,15,17,23-27,29,33H,6,9-10,13-14,16,18-22H2,1-5H3,(H,41,49)/t27-,33+/m0/s1
• InChIKey: YNQFNSFRUVRSBX-VCTRWQRLSA-N
• XLogP: 7.15
• TPSA: 116.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.90
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The IUPAC name of N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 144753407) is N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

What is the SMILES notation for N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The canonical SMILES for N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is CCCOC1CCN(c2nnc3ccc(O[C@@H]4CC[C@H](CCCC(=O)Nc5cc(C(C)(C)C)nn5-c5cnn(C)c5)c5ccccc54)cn23)CC1.

What is the InChIKey of N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The InChIKey is YNQFNSFRUVRSBX-VCTRWQRLSA-N. The full InChI is InChI=1S/C39H51N9O3/c1-6-22-50-29-18-20-46(21-19-29)38-43-42-35-17-15-30(26-47(35)38)51-33-16-14-27(31-11-7-8-12-32(31)33)10-9-13-37(49)41-36-23-34(39(2,3)4)44-48(36)28-24-40-45(5)25-28/h7-8,11-12,15,17,23-27,29,33H,6,9-10,13-14,16,18-22H2,1-5H3,(H,41,49)/t27-,33+/m0/s1.

What are the key properties of N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 693.90 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-4-[(1S,4R)-4-[[3-(4-propoxypiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 144753407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).