1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one

C24H27F2N3O2 — CID 118669595

About 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118669595) has the molecular formula C24H27F2N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 118669595
• Molecular Formula: C24H27F2N3O2
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.21
• IUPAC Name: 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(F)(F)C[C@H]1Cn1nc([C@@H]2CCc3ccccc3C2)c(C(C)=O)c1C
• InChI: InChI=1S/C24H27F2N3O2/c1-4-21(31)28-14-24(25,26)12-20(28)13-29-15(2)22(16(3)30)23(27-29)19-10-9-17-7-5-6-8-18(17)11-19/h4-8,19-20H,1,9-14H2,2-3H3/t19-,20+/m1/s1
• InChIKey: WVPQLDAFYXPTTA-UXHICEINSA-N
• XLogP: 4.09
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one (CID 118669595) is 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(F)(F)C[C@H]1Cn1nc([C@@H]2CCc3ccccc3C2)c(C(C)=O)c1C.

What is the InChIKey of 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WVPQLDAFYXPTTA-UXHICEINSA-N. The full InChI is InChI=1S/C24H27F2N3O2/c1-4-21(31)28-14-24(25,26)12-20(28)13-29-15(2)22(16(3)30)23(27-29)19-10-9-17-7-5-6-8-18(17)11-19/h4-8,19-20H,1,9-14H2,2-3H3/t19-,20+/m1/s1.

What are the key properties of 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 427.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118669595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).