[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine

C40H40F2IN9O3S2 — CID 145211261

IUPAC[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine
SMILESCC.CSNc1cc2c(cc1C)cc(C(=O)c1cnn(-c3cnc(Oc4ccccc4F)cc3C)c1N)n2SI.Cc1cc(Oc2ccccc2F)ncc1NN
InChIInChI=1S/C26H22FIN6O2S2.C12H12FN3O.C2H6/c1-14-8-16-10-21(34(38-28)20(16)11-19(14)32-37-3)25(35)17-12-31-33(26(17)29)22-13-30-24(9-15(22)2)36-23-7-5-4-6-18(23)27;1-8-6-12(15-7-10(8)16-14)17-11-5-3-2-4-9(11)13;1-2/h4-13,32H,29H2,1-3H3;2-7,16H,14H2,1H3;1-2H3
InChIKeyRRDMQCXOVIKCSP-UHFFFAOYSA-N
MW923.85 g/mol
LogP10.75
Rot. Bonds11

About [2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine

[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine (PubChem CID 145211261) has the molecular formula C40H40F2IN9O3S2 and a molecular weight of 923.85 g/mol. Its IUPAC name is [2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine.

Molecular Properties

Compound Name[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine
PubChem CID145211261
Molecular FormulaC40H40F2IN9O3S2
Molecular Weight923.85 g/mol
Exact Mass923.17
IUPAC Name[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine
SMILESCC.CSNc1cc2c(cc1C)cc(C(=O)c1cnn(-c3cnc(Oc4ccccc4F)cc3C)c1N)n2SI.Cc1cc(Oc2ccccc2F)ncc1NN
InChIInChI=1S/C26H22FIN6O2S2.C12H12FN3O.C2H6/c1-14-8-16-10-21(34(38-28)20(16)11-19(14)32-37-3)25(35)17-12-31-33(26(17)29)22-13-30-24(9-15(22)2)36-23-7-5-4-6-18(23)27;1-8-6-12(15-7-10(8)16-14)17-11-5-3-2-4-9(11)13;1-2/h4-13,32H,29H2,1-3H3;2-7,16H,14H2,1H3;1-2H3
InChIKeyRRDMQCXOVIKCSP-UHFFFAOYSA-N
XLogP10.75
TPSA160.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.85
LogP ≤ 510.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine with MolForge

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Related Compounds

2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide
CID 145211375
[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211487
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 146577747
ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine
CID 145211137
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211383
N-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-1H-inden-5-yl]methanesulfonamide
CID 148925734
N-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-fluoro-1H-indol-6-yl]-2,4,6-trifluorobenzenesulfonamide
CID 137358983
[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 149023419
3-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-fluoro-1H-indol-6-yl]-2,4,6-trifluorobenzenesulfonamide
CID 146521068
1-[4-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone
CID 148843190
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone
CID 137359031
2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide
CID 159607861

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine?
The IUPAC name of [2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine (CID 145211261) is [2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine.
What is the SMILES notation for [2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine?
The canonical SMILES for [2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine is CC.CSNc1cc2c(cc1C)cc(C(=O)c1cnn(-c3cnc(Oc4ccccc4F)cc3C)c1N)n2SI.Cc1cc(Oc2ccccc2F)ncc1NN.
What is the InChIKey of [2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine?
The InChIKey is RRDMQCXOVIKCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FIN6O2S2.C12H12FN3O.C2H6/c1-14-8-16-10-21(34(38-28)20(16)11-19(14)32-37-3)25(35)17-12-31-33(26(17)29)22-13-30-24(9-15(22)2)36-23-7-5-4-6-18(23)27;1-8-6-12(15-7-10(8)16-14)17-11-5-3-2-4-9(11)13;1-2/h4-13,32H,29H2,1-3H3;2-7,16H,14H2,1H3;1-2H3.
What are the key properties of [2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine?
[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine has a molecular weight of 923.85 g/mol, XLogP of 10.75, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-6-(methylsulfanylamino)indol-1-yl] thiohypoiodite;ethane;[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]hydrazine is sourced from PubChem (CID 145211261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).