5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine

C26H19F2N5O6S2 — CID 135240403

IUPAC5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c3cccc([N+](=O)[O-])c32)cc1
InChIInChI=1S/C26H19F2N5O6S2/c1-15-9-11-16(12-10-15)41(38,39)32-14-18(17-5-3-7-21(25(17)32)33(34)35)24-19(27)13-29-26(31-24)30-20-6-4-8-22(23(20)28)40(2,36)37/h3-14H,1-2H3,(H,29,30,31)
InChIKeyLLQPNKIZNYXLMT-UHFFFAOYSA-N
MW599.60 g/mol
LogP4.98
Rot. Bonds7

About 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine

5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine (PubChem CID 135240403) has the molecular formula C26H19F2N5O6S2 and a molecular weight of 599.60 g/mol. Its IUPAC name is 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
PubChem CID135240403
Molecular FormulaC26H19F2N5O6S2
Molecular Weight599.60 g/mol
Exact Mass599.07
IUPAC Name5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c3cccc([N+](=O)[O-])c32)cc1
InChIInChI=1S/C26H19F2N5O6S2/c1-15-9-11-16(12-10-15)41(38,39)32-14-18(17-5-3-7-21(25(17)32)33(34)35)24-19(27)13-29-26(31-24)30-20-6-4-8-22(23(20)28)40(2,36)37/h3-14H,1-2H3,(H,29,30,31)
InChIKeyLLQPNKIZNYXLMT-UHFFFAOYSA-N
XLogP4.98
TPSA154.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine (CID 135240403) is 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine is Cc1ccc(S(=O)(=O)n2cc(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c3cccc([N+](=O)[O-])c32)cc1.
What is the InChIKey of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The InChIKey is LLQPNKIZNYXLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O6S2/c1-15-9-11-16(12-10-15)41(38,39)32-14-18(17-5-3-7-21(25(17)32)33(34)35)24-19(27)13-29-26(31-24)30-20-6-4-8-22(23(20)28)40(2,36)37/h3-14H,1-2H3,(H,29,30,31).
What are the key properties of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine has a molecular weight of 599.60 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 135240403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).