1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone

C31H34F2N4O2 — CID 158156925

About 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone

1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone (PubChem CID 158156925) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone
• PubChem CID: 158156925
• Molecular Formula: C31H34F2N4O2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone
• SMILES: O=C(C[C@@H]1CCCc2ccccc21)c1cc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C3CC3)CC2)ccn1
• InChI: InChI=1S/C31H34F2N4O2/c32-31(33)27-18-28(22-8-9-22)37(35-27)19-30(39)36-14-11-20(12-15-36)23-10-13-34-26(16-23)29(38)17-24-6-3-5-21-4-1-2-7-25(21)24/h1-2,4,7,10,13,16,18,20,22,24,31H,3,5-6,8-9,11-12,14-15,17,19H2/t24-/m0/s1
• InChIKey: FVUMZCNQNXMCDY-DEOSSOPVSA-N
• XLogP: 6.19
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone?

The IUPAC name of 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone (CID 158156925) is 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone.

What is the SMILES notation for 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone?

The canonical SMILES for 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone is O=C(C[C@@H]1CCCc2ccccc21)c1cc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C3CC3)CC2)ccn1.

What is the InChIKey of 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone?

The InChIKey is FVUMZCNQNXMCDY-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c32-31(33)27-18-28(22-8-9-22)37(35-27)19-30(39)36-14-11-20(12-15-36)23-10-13-34-26(16-23)29(38)17-24-6-3-5-21-4-1-2-7-25(21)24/h1-2,4,7,10,13,16,18,20,22,24,31H,3,5-6,8-9,11-12,14-15,17,19H2/t24-/m0/s1.

What are the key properties of 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone?

1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone has a molecular weight of 532.64 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-pyridinyl]-2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone is sourced from PubChem (CID 158156925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).