N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide

C22H26F3N5O4S — CID 146997395

About N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide

N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 146997395) has the molecular formula C22H26F3N5O4S and a molecular weight of 513.54 g/mol. Its IUPAC name is N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
• PubChem CID: 146997395
• Molecular Formula: C22H26F3N5O4S
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
• SMILES: C[C@H]1Cn2ncc(N3CC(CN(C)S(C)(=O)=O)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C22H26F3N5O4S/c1-13-9-30-19(12-28(13)20(31)6-14-4-16(23)22(25)17(24)5-14)18(8-26-30)29-11-15(7-21(29)32)10-27(2)35(3,33)34/h4-5,8,13,15H,6-7,9-12H2,1-3H3/t13-,15?/m0/s1
• InChIKey: ARIZRKQGRGEEIP-CFMCSPIPSA-N
• XLogP: 1.52
• TPSA: 95.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide (CID 146997395) is N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide is C[C@H]1Cn2ncc(N3CC(CN(C)S(C)(=O)=O)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide?

The InChIKey is ARIZRKQGRGEEIP-CFMCSPIPSA-N. The full InChI is InChI=1S/C22H26F3N5O4S/c1-13-9-30-19(12-28(13)20(31)6-14-4-16(23)22(25)17(24)5-14)18(8-26-30)29-11-15(7-21(29)32)10-27(2)35(3,33)34/h4-5,8,13,15H,6-7,9-12H2,1-3H3/t13-,15?/m0/s1.

What are the key properties of N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide?

N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide has a molecular weight of 513.54 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 146997395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).