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

C29H30ClF2N3O4S — CID 170144593

IUPAC2-[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
SMILESCc1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(C)(C)C(=O)C2
InChIInChI=1S/C29H30ClF2N3O4S/c1-15-9-18(16(2)20-7-8-23(31)27(30)28(20)32)10-22(17-5-6-17)21(15)13-25(37)34-40(38,39)26-12-19-11-24(36)29(3,4)14-35(19)33-26/h7-10,12,16-17H,5-6,11,13-14H2,1-4H3,(H,34,37)
InChIKeyJQLYHBPKZMWWCS-UHFFFAOYSA-N
MW590.09 g/mol
LogP5.35
Rot. Bonds7

About 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

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 (PubChem CID 170144593) has the molecular formula C29H30ClF2N3O4S and a molecular weight of 590.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170144593
Molecular FormulaC29H30ClF2N3O4S
Molecular Weight590.09 g/mol
Exact Mass589.16
IUPAC Name2-[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
SMILESCc1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(C)(C)C(=O)C2
InChIInChI=1S/C29H30ClF2N3O4S/c1-15-9-18(16(2)20-7-8-23(31)27(30)28(20)32)10-22(17-5-6-17)21(15)13-25(37)34-40(38,39)26-12-19-11-24(36)29(3,4)14-35(19)33-26/h7-10,12,16-17H,5-6,11,13-14H2,1-4H3,(H,34,37)
InChIKeyJQLYHBPKZMWWCS-UHFFFAOYSA-N
XLogP5.35
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.09
LogP ≤ 55.35
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(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-methylphenyl]-N-[(6,6-dimethyl-5-oxo-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl)sulfonyl]acetamide?
The InChIKey is JQLYHBPKZMWWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N3O4S/c1-15-9-18(16(2)20-7-8-23(31)27(30)28(20)32)10-22(17-5-6-17)21(15)13-25(37)34-40(38,39)26-12-19-11-24(36)29(3,4)14-35(19)33-26/h7-10,12,16-17H,5-6,11,13-14H2,1-4H3,(H,34,37).
What are the key properties of 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?
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 has a molecular weight of 590.09 g/mol, XLogP of 5.35, 7 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-methylphenyl]-N-[(6,6-dimethyl-5-oxo-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 170144593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).