N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide

C24H17F7N6O3S — CID 122514939

IUPACN'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide
SMILESCc1c(F)cc(/C(N)=N/Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)F)n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H17F7N6O3S/c1-12-17(26)7-19(37(12)41(38,39)16-4-2-15(25)3-5-16)21(32)34-8-13-6-18(33-11-20(13)40-23(27)28)14-9-35-22(36-10-14)24(29,30)31/h2-7,9-11,23H,8H2,1H3,(H2,32,34)
InChIKeyPWJMOEYVYWAXTE-UHFFFAOYSA-N
MW602.49 g/mol
LogP4.69
Rot. Bonds8

About N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide

N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide (PubChem CID 122514939) has the molecular formula C24H17F7N6O3S and a molecular weight of 602.49 g/mol. Its IUPAC name is N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide.

Molecular Properties

Compound NameN'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide
PubChem CID122514939
Molecular FormulaC24H17F7N6O3S
Molecular Weight602.49 g/mol
Exact Mass602.10
IUPAC NameN'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide
SMILESCc1c(F)cc(/C(N)=N/Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)F)n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H17F7N6O3S/c1-12-17(26)7-19(37(12)41(38,39)16-4-2-15(25)3-5-16)21(32)34-8-13-6-18(33-11-20(13)40-23(27)28)14-9-35-22(36-10-14)24(29,30)31/h2-7,9-11,23H,8H2,1H3,(H2,32,34)
InChIKeyPWJMOEYVYWAXTE-UHFFFAOYSA-N
XLogP4.69
TPSA125.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide?
The IUPAC name of N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide (CID 122514939) is N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide.
What is the SMILES notation for N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide?
The canonical SMILES for N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide is Cc1c(F)cc(/C(N)=N/Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)F)n1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide?
The InChIKey is PWJMOEYVYWAXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7N6O3S/c1-12-17(26)7-19(37(12)41(38,39)16-4-2-15(25)3-5-16)21(32)34-8-13-6-18(33-11-20(13)40-23(27)28)14-9-35-22(36-10-14)24(29,30)31/h2-7,9-11,23H,8H2,1H3,(H2,32,34).
What are the key properties of N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide?
N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide has a molecular weight of 602.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(difluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrole-2-carboximidamide is sourced from PubChem (CID 122514939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).