2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide

C29H33ClF2N4O4S — CID 170143951

About 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide

2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide (PubChem CID 170143951) has the molecular formula C29H33ClF2N4O4S and a molecular weight of 607.12 g/mol. Its IUPAC name is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide
• PubChem CID: 170143951
• Molecular Formula: C29H33ClF2N4O4S
• Molecular Weight: 607.12 g/mol
• Exact Mass: 606.19
• IUPAC Name: 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide
• SMILES: COCCN1CCn2nc(S(=O)(=O)NC(=O)Cc3c(C)cc(C(C)c4ccc(F)c(Cl)c4F)cc3C3CC3)cc2C1
• InChI: InChI=1S/C29H33ClF2N4O4S/c1-17-12-20(18(2)22-6-7-25(31)28(30)29(22)32)13-24(19-4-5-19)23(17)15-26(37)34-41(38,39)27-14-21-16-35(10-11-40-3)8-9-36(21)33-27/h6-7,12-14,18-19H,4-5,8-11,15-16H2,1-3H3,(H,34,37)
• InChIKey: OKYYEMKYEBRHKS-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.12
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide?

The IUPAC name of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide (CID 170143951) is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide.

What is the SMILES notation for 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide?

The canonical SMILES for 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide is COCCN1CCn2nc(S(=O)(=O)NC(=O)Cc3c(C)cc(C(C)c4ccc(F)c(Cl)c4F)cc3C3CC3)cc2C1.

What is the InChIKey of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide?

The InChIKey is OKYYEMKYEBRHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N4O4S/c1-17-12-20(18(2)22-6-7-25(31)28(30)29(22)32)13-24(19-4-5-19)23(17)15-26(37)34-41(38,39)27-14-21-16-35(10-11-40-3)8-9-36(21)33-27/h6-7,12-14,18-19H,4-5,8-11,15-16H2,1-3H3,(H,34,37).

What are the key properties of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide?

2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide has a molecular weight of 607.12 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide is sourced from PubChem (CID 170143951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).