1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

About 1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90644964) has the molecular formula C29H25F2N5O5S and a molecular weight of 593.61 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name	1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID	90644964
Molecular Formula	C29H25F2N5O5S
Molecular Weight	593.61 g/mol
Exact Mass	593.15
IUPAC Name	1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES	CS(=O)(=O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ncn2)c1
InChI	InChI=1S/C29H25F2N5O5S/c1-42(39,40)16-18-3-2-4-21(13-18)34-25-15-26(33-17-32-25)41-24-10-9-22(14-23(24)31)36-28(38)29(11-12-29)27(37)35-20-7-5-19(30)6-8-20/h2-10,13-15,17H,11-12,16H2,1H3,(H,35,37)(H,36,38)(H,32,33,34)
InChIKey	SFSRAXHDYDSSCN-UHFFFAOYSA-N
XLogP	5.19
TPSA	139.38 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90644964) is 1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CS(=O)(=O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ncn2)c1.

What is the InChIKey of 1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is SFSRAXHDYDSSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O5S/c1-42(39,40)16-18-3-2-4-21(13-18)34-25-15-26(33-17-32-25)41-24-10-9-22(14-23(24)31)36-28(38)29(11-12-29)27(37)35-20-7-5-19(30)6-8-20/h2-10,13-15,17H,11-12,16H2,1H3,(H,35,37)(H,36,38)(H,32,33,34).

What are the key properties of 1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-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-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).