1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H25F2N5O5S — CID 90644949

IUPAC1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(F)c5)CC4)cc3F)n2)c1
InChIInChI=1S/C29H25F2N5O5S/c1-42(39,40)17-18-4-2-6-20(14-18)35-28-32-13-10-25(36-28)41-24-9-8-22(16-23(24)31)34-27(38)29(11-12-29)26(37)33-21-7-3-5-19(30)15-21/h2-10,13-16H,11-12,17H2,1H3,(H,33,37)(H,34,38)(H,32,35,36)
InChIKeyMCCRETZLJIMVSF-UHFFFAOYSA-N
MW593.61 g/mol
LogP5.19
Rot. Bonds10

About 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90644949) has the molecular formula C29H25F2N5O5S and a molecular weight of 593.61 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID90644949
Molecular FormulaC29H25F2N5O5S
Molecular Weight593.61 g/mol
Exact Mass593.15
IUPAC Name1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(F)c5)CC4)cc3F)n2)c1
InChIInChI=1S/C29H25F2N5O5S/c1-42(39,40)17-18-4-2-6-20(14-18)35-28-32-13-10-25(36-28)41-24-9-8-22(16-23(24)31)34-27(38)29(11-12-29)26(37)33-21-7-3-5-19(30)15-21/h2-10,13-16H,11-12,17H2,1H3,(H,33,37)(H,34,38)(H,32,35,36)
InChIKeyMCCRETZLJIMVSF-UHFFFAOYSA-N
XLogP5.19
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide 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 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90644949) is 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide is CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(F)c5)CC4)cc3F)n2)c1.
What is the InChIKey of 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is MCCRETZLJIMVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O5S/c1-42(39,40)17-18-4-2-6-20(14-18)35-28-32-13-10-25(36-28)41-24-9-8-22(16-23(24)31)34-27(38)29(11-12-29)26(37)33-21-7-3-5-19(30)15-21/h2-10,13-16H,11-12,17H2,1H3,(H,33,37)(H,34,38)(H,32,35,36).
What are the key properties of 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 593.61 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).