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

C30H32ClF2N3O5S — CID 166008208

IUPAC2-[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
SMILESCC(C)c1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)C(=O)OC(C)(C)C2
InChIInChI=1S/C30H32ClF2N3O5S/c1-15(2)21-10-18(16(3)20-8-9-24(32)27(31)28(20)33)11-22(17-6-7-17)23(21)13-25(37)35-42(39,40)26-12-19-14-30(4,5)41-29(38)36(19)34-26/h8-12,15-17H,6-7,13-14H2,1-5H3,(H,35,37)
InChIKeyJWKBAZPFKGLTRC-UHFFFAOYSA-N
MW620.12 g/mol
LogP6.33
Rot. Bonds8

About 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

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 (PubChem CID 166008208) has the molecular formula C30H32ClF2N3O5S and a molecular weight of 620.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166008208
Molecular FormulaC30H32ClF2N3O5S
Molecular Weight620.12 g/mol
Exact Mass619.17
IUPAC Name2-[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
SMILESCC(C)c1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)C(=O)OC(C)(C)C2
InChIInChI=1S/C30H32ClF2N3O5S/c1-15(2)21-10-18(16(3)20-8-9-24(32)27(31)28(20)33)11-22(17-6-7-17)23(21)13-25(37)35-42(39,40)26-12-19-14-30(4,5)41-29(38)36(19)34-26/h8-12,15-17H,6-7,13-14H2,1-5H3,(H,35,37)
InChIKeyJWKBAZPFKGLTRC-UHFFFAOYSA-N
XLogP6.33
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.12
LogP ≤ 56.33
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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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-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide?
The IUPAC name of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide (CID 166008208) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)C(=O)OC(C)(C)C2.
What is the InChIKey of 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?
The InChIKey is JWKBAZPFKGLTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N3O5S/c1-15(2)21-10-18(16(3)20-8-9-24(32)27(31)28(20)33)11-22(17-6-7-17)23(21)13-25(37)35-42(39,40)26-12-19-14-30(4,5)41-29(38)36(19)34-26/h8-12,15-17H,6-7,13-14H2,1-5H3,(H,35,37).
What are the key properties of 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?
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 has a molecular weight of 620.12 g/mol, XLogP of 6.33, 8 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-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 166008208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).