cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride

C57H70ClF2IN10O3S2 — CID 161093988

IUPACcyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride
SMILESC.C.C.CSc1cnc(C[C@H]2CC[C@H](Cc3cc(-n4ccccc4=O)ccn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](N)C2)nc1.Cl.Fc1cc(I)ccn1.O=C1C=CC=CC1.O=c1ccccn1-c1ccnc(F)c1
InChIInChI=1S/C22H24N4OS.C11H17N3S.C10H7FN2O.C6H6O.C5H3FIN.3CH4.ClH/c1-28-20-14-24-21(25-15-20)12-17-6-5-16(10-17)11-18-13-19(7-8-23-18)26-9-3-2-4-22(26)27;1-15-10-6-13-11(14-7-10)5-8-2-3-9(12)4-8;11-9-7-8(4-5-12-9)13-6-2-1-3-10(13)14;7-6-4-2-1-3-5-6;6-5-3-4(7)1-2-8-5;;;;/h2-4,7-9,13-17H,5-6,10-12H2,1H3;6-9H,2-5,12H2,1H3;1-7H;1-4H,5H2;1-3H;3*1H4;1H/t16-,17-;8-,9-;;;;;;;/m00......./s1
InChIKeyHWFHWROLZJTRDR-CITFKKNGSA-N
MW1207.74 g/mol
LogP12.41
Rot. Bonds10

About cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride

cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride (PubChem CID 161093988) has the molecular formula C57H70ClF2IN10O3S2 and a molecular weight of 1207.74 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride
PubChem CID161093988
Molecular FormulaC57H70ClF2IN10O3S2
Molecular Weight1207.74 g/mol
Exact Mass1206.38
IUPAC Namecyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride
SMILESC.C.C.CSc1cnc(C[C@H]2CC[C@H](Cc3cc(-n4ccccc4=O)ccn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](N)C2)nc1.Cl.Fc1cc(I)ccn1.O=C1C=CC=CC1.O=c1ccccn1-c1ccnc(F)c1
InChIInChI=1S/C22H24N4OS.C11H17N3S.C10H7FN2O.C6H6O.C5H3FIN.3CH4.ClH/c1-28-20-14-24-21(25-15-20)12-17-6-5-16(10-17)11-18-13-19(7-8-23-18)26-9-3-2-4-22(26)27;1-15-10-6-13-11(14-7-10)5-8-2-3-9(12)4-8;11-9-7-8(4-5-12-9)13-6-2-1-3-10(13)14;7-6-4-2-1-3-5-6;6-5-3-4(7)1-2-8-5;;;;/h2-4,7-9,13-17H,5-6,10-12H2,1H3;6-9H,2-5,12H2,1H3;1-7H;1-4H,5H2;1-3H;3*1H4;1H/t16-,17-;8-,9-;;;;;;;/m00......./s1
InChIKeyHWFHWROLZJTRDR-CITFKKNGSA-N
XLogP12.41
TPSA177.32 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.74
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride?
The IUPAC name of cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride (CID 161093988) is cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride?
The canonical SMILES for cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride is C.C.C.CSc1cnc(C[C@H]2CC[C@H](Cc3cc(-n4ccccc4=O)ccn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](N)C2)nc1.Cl.Fc1cc(I)ccn1.O=C1C=CC=CC1.O=c1ccccn1-c1ccnc(F)c1.
What is the InChIKey of cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride?
The InChIKey is HWFHWROLZJTRDR-CITFKKNGSA-N. The full InChI is InChI=1S/C22H24N4OS.C11H17N3S.C10H7FN2O.C6H6O.C5H3FIN.3CH4.ClH/c1-28-20-14-24-21(25-15-20)12-17-6-5-16(10-17)11-18-13-19(7-8-23-18)26-9-3-2-4-22(26)27;1-15-10-6-13-11(14-7-10)5-8-2-3-9(12)4-8;11-9-7-8(4-5-12-9)13-6-2-1-3-10(13)14;7-6-4-2-1-3-5-6;6-5-3-4(7)1-2-8-5;;;;/h2-4,7-9,13-17H,5-6,10-12H2,1H3;6-9H,2-5,12H2,1H3;1-7H;1-4H,5H2;1-3H;3*1H4;1H/t16-,17-;8-,9-;;;;;;;/m00......./s1.
What are the key properties of cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride?
cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride has a molecular weight of 1207.74 g/mol, XLogP of 12.41, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-one;2-fluoro-4-iodopyridine;1-(2-fluoro-4-pyridinyl)pyridin-2-one;methane;1-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-4-pyridinyl]pyridin-2-one;trans-(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 161093988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).