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

C31H37ClF2N4O4S — CID 166008257

IUPAC2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide
SMILESCOCCN1CCn2nc(S(=O)(=O)NC(=O)Cc3c(C(C)C)cc(C(C)c4ccc(F)c(Cl)c4F)cc3C3CC3)cc2C1
InChIInChI=1S/C31H37ClF2N4O4S/c1-18(2)24-13-21(19(3)23-7-8-27(33)30(32)31(23)34)14-25(20-5-6-20)26(24)16-28(39)36-43(40,41)29-15-22-17-37(11-12-42-4)9-10-38(22)35-29/h7-8,13-15,18-20H,5-6,9-12,16-17H2,1-4H3,(H,36,39)
InChIKeyDRZSIZRYFMWASI-UHFFFAOYSA-N
MW635.18 g/mol
LogP5.48
Rot. Bonds11

About 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-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-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide (PubChem CID 166008257) has the molecular formula C31H37ClF2N4O4S and a molecular weight of 635.18 g/mol. Its IUPAC name is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide.

Molecular Properties

Compound Name2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide
PubChem CID166008257
Molecular FormulaC31H37ClF2N4O4S
Molecular Weight635.18 g/mol
Exact Mass634.22
IUPAC Name2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide
SMILESCOCCN1CCn2nc(S(=O)(=O)NC(=O)Cc3c(C(C)C)cc(C(C)c4ccc(F)c(Cl)c4F)cc3C3CC3)cc2C1
InChIInChI=1S/C31H37ClF2N4O4S/c1-18(2)24-13-21(19(3)23-7-8-27(33)30(32)31(23)34)14-25(20-5-6-20)26(24)16-28(39)36-43(40,41)29-15-22-17-37(11-12-42-4)9-10-38(22)35-29/h7-8,13-15,18-20H,5-6,9-12,16-17H2,1-4H3,(H,36,39)
InChIKeyDRZSIZRYFMWASI-UHFFFAOYSA-N
XLogP5.48
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.18
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide
CID 138579545
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(6,6-dimethyl-5-oxo-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl)sulfonyl]acetamide
CID 166008180
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide
CID 166008208
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
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(6,6-dimethyl-5-oxo-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl)sulfonyl]acetamide
CID 170144593
2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonylacetamide
CID 155429276
2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
CID 155429292
2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
CID 155429299
2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide
CID 155429437

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-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-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide (CID 166008257) is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-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-propan-2-ylphenyl]-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-propan-2-ylphenyl]-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(C)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-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide?
The InChIKey is DRZSIZRYFMWASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF2N4O4S/c1-18(2)24-13-21(19(3)23-7-8-27(33)30(32)31(23)34)14-25(20-5-6-20)26(24)16-28(39)36-43(40,41)29-15-22-17-37(11-12-42-4)9-10-38(22)35-29/h7-8,13-15,18-20H,5-6,9-12,16-17H2,1-4H3,(H,36,39).
What are the key properties of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-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-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide has a molecular weight of 635.18 g/mol, XLogP of 5.48, 11 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-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide is sourced from PubChem (CID 166008257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).