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

C26H21F2N5O6S2 — CID 156635798

IUPAC5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
SMILESCC1(S(=O)(=O)n2cc(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c3cccc([N+](=O)[O-])c32)C=CC=CC1
InChIInChI=1S/C26H21F2N5O6S2/c1-26(12-4-3-5-13-26)41(38,39)32-15-17(16-8-6-10-20(24(16)32)33(34)35)23-18(27)14-29-25(31-23)30-19-9-7-11-21(22(19)28)40(2,36)37/h3-12,14-15H,13H2,1-2H3,(H,29,30,31)
InChIKeyCDUJCIBPRFEZEB-UHFFFAOYSA-N
MW601.61 g/mol
LogP4.88
Rot. Bonds7

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

5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine (PubChem CID 156635798) has the molecular formula C26H21F2N5O6S2 and a molecular weight of 601.61 g/mol. Its IUPAC name is 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
PubChem CID156635798
Molecular FormulaC26H21F2N5O6S2
Molecular Weight601.61 g/mol
Exact Mass601.09
IUPAC Name5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
SMILESCC1(S(=O)(=O)n2cc(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c3cccc([N+](=O)[O-])c32)C=CC=CC1
InChIInChI=1S/C26H21F2N5O6S2/c1-26(12-4-3-5-13-26)41(38,39)32-15-17(16-8-6-10-20(24(16)32)33(34)35)23-18(27)14-29-25(31-23)30-19-9-7-11-21(22(19)28)40(2,36)37/h3-12,14-15H,13H2,1-2H3,(H,29,30,31)
InChIKeyCDUJCIBPRFEZEB-UHFFFAOYSA-N
XLogP4.88
TPSA154.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 54.88
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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Related Compounds

US10961228, Example 2
CID 135240327
US10961228, Example 38
CID 135240383
US10961228, Example 14
CID 135240665
N-(7-(4-fluorophenyl)quinazolin-4-yl)-3-nitro-4-(2-(phenylthio)ethylamino)benzenesulfonamide
CID 44473399
US10961228, Example 26
CID 135240312
US10961228, Example 46
CID 135240318
US10961228, Example 48
CID 135240325
US10961228, Example 24
CID 135240330
US10961228, Example 6
CID 135240341
US10961228, Example 8
CID 135240342
US10961228, Example 9
CID 135240355
US10961228, Example 51
CID 135240368

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine (CID 156635798) is 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine is CC1(S(=O)(=O)n2cc(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c3cccc([N+](=O)[O-])c32)C=CC=CC1.
What is the InChIKey of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The InChIKey is CDUJCIBPRFEZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O6S2/c1-26(12-4-3-5-13-26)41(38,39)32-15-17(16-8-6-10-20(24(16)32)33(34)35)23-18(27)14-29-25(31-23)30-19-9-7-11-21(22(19)28)40(2,36)37/h3-12,14-15H,13H2,1-2H3,(H,29,30,31).
What are the key properties of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine has a molecular weight of 601.61 g/mol, XLogP of 4.88, 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-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 156635798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).