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

C31H34ClF2N3O4S — CID 166008180

IUPAC2-[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
SMILESCC(C)c1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(C)(C)C(=O)C2
InChIInChI=1S/C31H34ClF2N3O4S/c1-16(2)22-10-19(17(3)21-8-9-25(33)29(32)30(21)34)11-23(18-6-7-18)24(22)14-27(39)36-42(40,41)28-13-20-12-26(38)31(4,5)15-37(20)35-28/h8-11,13,16-18H,6-7,12,14-15H2,1-5H3,(H,36,39)
InChIKeyMBPFFAFRXZVNMX-UHFFFAOYSA-N
MW618.15 g/mol
LogP6.17
Rot. Bonds8

About 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

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 (PubChem CID 166008180) has the molecular formula C31H34ClF2N3O4S and a molecular weight of 618.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166008180
Molecular FormulaC31H34ClF2N3O4S
Molecular Weight618.15 g/mol
Exact Mass617.19
IUPAC Name2-[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
SMILESCC(C)c1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(C)(C)C(=O)C2
InChIInChI=1S/C31H34ClF2N3O4S/c1-16(2)22-10-19(17(3)21-8-9-25(33)29(32)30(21)34)11-23(18-6-7-18)24(22)14-27(39)36-42(40,41)28-13-20-12-26(38)31(4,5)15-37(20)35-28/h8-11,13,16-18H,6-7,12,14-15H2,1-5H3,(H,36,39)
InChIKeyMBPFFAFRXZVNMX-UHFFFAOYSA-N
XLogP6.17
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.15
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chloro-4-cyclopropylphenyl)-2,6-di(propan-2-yl)phenyl]-N-[[1-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]sulfonyl]acetamide
CID 166008200
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-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide
CID 166008257
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

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-[(6,6-dimethyl-5-oxo-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl)sulfonyl]acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(C)(C)C(=O)C2.
What is the InChIKey of 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?
The InChIKey is MBPFFAFRXZVNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N3O4S/c1-16(2)22-10-19(17(3)21-8-9-25(33)29(32)30(21)34)11-23(18-6-7-18)24(22)14-27(39)36-42(40,41)28-13-20-12-26(38)31(4,5)15-37(20)35-28/h8-11,13,16-18H,6-7,12,14-15H2,1-5H3,(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-[(6,6-dimethyl-5-oxo-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl)sulfonyl]acetamide?
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 has a molecular weight of 618.15 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(6,6-dimethyl-5-oxo-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 166008180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).