N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide

C34H27F5N4O7S — CID 135260170

IUPACN-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
SMILESCc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3ccc(CO)c(F)c3)cc(S(C)(=O)=O)c2-c2cc(C(F)(F)C(=O)NC3CC3)nn2C)o1
InChIInChI=1S/C34H27F5N4O7S/c1-16-40-30(18-6-9-25-26(12-18)50-34(38,39)49-25)31(48-16)22-10-20(17-4-5-19(15-44)23(35)11-17)13-27(51(3,46)47)29(22)24-14-28(42-43(24)2)33(36,37)32(45)41-21-7-8-21/h4-6,9-14,21,44H,7-8,15H2,1-3H3,(H,41,45)
InChIKeyYDBYFCVMVDMMDM-UHFFFAOYSA-N
MW730.67 g/mol
LogP6.11
Rot. Bonds9

About N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide

N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide (PubChem CID 135260170) has the molecular formula C34H27F5N4O7S and a molecular weight of 730.67 g/mol. Its IUPAC name is N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
PubChem CID135260170
Molecular FormulaC34H27F5N4O7S
Molecular Weight730.67 g/mol
Exact Mass730.15
IUPAC NameN-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
SMILESCc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3ccc(CO)c(F)c3)cc(S(C)(=O)=O)c2-c2cc(C(F)(F)C(=O)NC3CC3)nn2C)o1
InChIInChI=1S/C34H27F5N4O7S/c1-16-40-30(18-6-9-25-26(12-18)50-34(38,39)49-25)31(48-16)22-10-20(17-4-5-19(15-44)23(35)11-17)13-27(51(3,46)47)29(22)24-14-28(42-43(24)2)33(36,37)32(45)41-21-7-8-21/h4-6,9-14,21,44H,7-8,15H2,1-3H3,(H,41,45)
InChIKeyYDBYFCVMVDMMDM-UHFFFAOYSA-N
XLogP6.11
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.67
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide with MolForge

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Related Compounds

2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone
CID 86275991
[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 86275882
2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid
CID 135267829
[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 90447084
[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-(1-isocyanoethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 140743583
2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile
CID 122599585
methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate
CID 90461964
5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole
CID 122599704
N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide
CID 122599727
[4-[3-[5-(3,4-dichlorophenyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 90447328
[4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122628022
[4-[3-[5-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-4-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122627937

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide?
The IUPAC name of N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide (CID 135260170) is N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide is Cc1nc(-c2ccc3c(c2)OC(F)(F)O3)c(-c2cc(-c3ccc(CO)c(F)c3)cc(S(C)(=O)=O)c2-c2cc(C(F)(F)C(=O)NC3CC3)nn2C)o1.
What is the InChIKey of N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide?
The InChIKey is YDBYFCVMVDMMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F5N4O7S/c1-16-40-30(18-6-9-25-26(12-18)50-34(38,39)49-25)31(48-16)22-10-20(17-4-5-19(15-44)23(35)11-17)13-27(51(3,46)47)29(22)24-14-28(42-43(24)2)33(36,37)32(45)41-21-7-8-21/h4-6,9-14,21,44H,7-8,15H2,1-3H3,(H,41,45).
What are the key properties of N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide?
N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide has a molecular weight of 730.67 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 135260170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).