[5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite

C24H21F2IN8OS — CID 146509711

IUPAC[5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite
SMILESCn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4cn(SI)c5c(F)cc(C#N)cc45)ncc3F)C2)c1
InChIInChI=1S/C24H21F2IN8OS/c1-34-11-20(30-12-34)24(36)32-15-4-2-3-14(7-15)31-23-19(26)9-29-22(33-23)17-10-35(37-27)21-16(17)5-13(8-28)6-18(21)25/h5-6,9-12,14-15H,2-4,7H2,1H3,(H,32,36)(H,29,31,33)/t14-,15+/m0/s1
InChIKeyZPOFCMBIXFWZIA-LSDHHAIUSA-N
MW634.45 g/mol
LogP4.98
Rot. Bonds6

About [5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite

[5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite (PubChem CID 146509711) has the molecular formula C24H21F2IN8OS and a molecular weight of 634.45 g/mol. Its IUPAC name is [5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite
PubChem CID146509711
Molecular FormulaC24H21F2IN8OS
Molecular Weight634.45 g/mol
Exact Mass634.06
IUPAC Name[5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite
SMILESCn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4cn(SI)c5c(F)cc(C#N)cc45)ncc3F)C2)c1
InChIInChI=1S/C24H21F2IN8OS/c1-34-11-20(30-12-34)24(36)32-15-4-2-3-14(7-15)31-23-19(26)9-29-22(33-23)17-10-35(37-27)21-16(17)5-13(8-28)6-18(21)25/h5-6,9-12,14-15H,2-4,7H2,1H3,(H,32,36)(H,29,31,33)/t14-,15+/m0/s1
InChIKeyZPOFCMBIXFWZIA-LSDHHAIUSA-N
XLogP4.98
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.45
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite?
The IUPAC name of [5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite (CID 146509711) is [5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite.
What is the SMILES notation for [5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite?
The canonical SMILES for [5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite is Cn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4cn(SI)c5c(F)cc(C#N)cc45)ncc3F)C2)c1.
What is the InChIKey of [5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite?
The InChIKey is ZPOFCMBIXFWZIA-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H21F2IN8OS/c1-34-11-20(30-12-34)24(36)32-15-4-2-3-14(7-15)31-23-19(26)9-29-22(33-23)17-10-35(37-27)21-16(17)5-13(8-28)6-18(21)25/h5-6,9-12,14-15H,2-4,7H2,1H3,(H,32,36)(H,29,31,33)/t14-,15+/m0/s1.
What are the key properties of [5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite?
[5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite has a molecular weight of 634.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite is sourced from PubChem (CID 146509711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).