5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane

C55H52Cl2F2N14O4S2 — CID 159378788

IUPAC5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane
SMILESC.COc1ncccc1NC(=O)c1cnc(NN)c(Cl)c1.COc1ncccc1NC(=O)c1cnc(NNC(=S)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1.Fc1cccc2c1CCc1ccncc1C2NC=S
InChIInChI=1S/C27H23ClFN7O2S.C15H13FN2S.C12H12ClN5O2.CH4/c1-38-26-22(6-3-10-31-26)33-25(37)16-12-20(28)24(32-13-16)35-36-27(39)34-23-18-4-2-5-21(29)17(18)8-7-15-9-11-30-14-19(15)23;16-14-3-1-2-12-11(14)5-4-10-6-7-17-8-13(10)15(12)18-9-19;1-20-12-9(3-2-4-15-12)17-11(19)7-5-8(13)10(18-14)16-6-7;/h2-6,9-14,23H,7-8H2,1H3,(H,32,35)(H,33,37)(H2,34,36,39);1-3,6-9,15H,4-5H2,(H,18,19);2-6H,14H2,1H3,(H,16,18)(H,17,19);1H4
InChIKeyLKQLWNVWNINUMZ-UHFFFAOYSA-N
MW1146.15 g/mol
LogP9.87
Rot. Bonds12

About 5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane

5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane (PubChem CID 159378788) has the molecular formula C55H52Cl2F2N14O4S2 and a molecular weight of 1146.15 g/mol. Its IUPAC name is 5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane.

Molecular Properties

Compound Name5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane
PubChem CID159378788
Molecular FormulaC55H52Cl2F2N14O4S2
Molecular Weight1146.15 g/mol
Exact Mass1144.31
IUPAC Name5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane
SMILESC.COc1ncccc1NC(=O)c1cnc(NN)c(Cl)c1.COc1ncccc1NC(=O)c1cnc(NNC(=S)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1.Fc1cccc2c1CCc1ccncc1C2NC=S
InChIInChI=1S/C27H23ClFN7O2S.C15H13FN2S.C12H12ClN5O2.CH4/c1-38-26-22(6-3-10-31-26)33-25(37)16-12-20(28)24(32-13-16)35-36-27(39)34-23-18-4-2-5-21(29)17(18)8-7-15-9-11-30-14-19(15)23;16-14-3-1-2-12-11(14)5-4-10-6-7-17-8-13(10)15(12)18-9-19;1-20-12-9(3-2-4-15-12)17-11(19)7-5-8(13)10(18-14)16-6-7;/h2-6,9-14,23H,7-8H2,1H3,(H,32,35)(H,33,37)(H2,34,36,39);1-3,6-9,15H,4-5H2,(H,18,19);2-6H,14H2,1H3,(H,16,18)(H,17,19);1H4
InChIKeyLKQLWNVWNINUMZ-UHFFFAOYSA-N
XLogP9.87
TPSA240.17 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.15
LogP ≤ 59.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane?
The IUPAC name of 5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane (CID 159378788) is 5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane.
What is the SMILES notation for 5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane?
The canonical SMILES for 5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane is C.COc1ncccc1NC(=O)c1cnc(NN)c(Cl)c1.COc1ncccc1NC(=O)c1cnc(NNC(=S)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1.Fc1cccc2c1CCc1ccncc1C2NC=S.
What is the InChIKey of 5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane?
The InChIKey is LKQLWNVWNINUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN7O2S.C15H13FN2S.C12H12ClN5O2.CH4/c1-38-26-22(6-3-10-31-26)33-25(37)16-12-20(28)24(32-13-16)35-36-27(39)34-23-18-4-2-5-21(29)17(18)8-7-15-9-11-30-14-19(15)23;16-14-3-1-2-12-11(14)5-4-10-6-7-17-8-13(10)15(12)18-9-19;1-20-12-9(3-2-4-15-12)17-11(19)7-5-8(13)10(18-14)16-6-7;/h2-6,9-14,23H,7-8H2,1H3,(H,32,35)(H,33,37)(H2,34,36,39);1-3,6-9,15H,4-5H2,(H,18,19);2-6H,14H2,1H3,(H,16,18)(H,17,19);1H4.
What are the key properties of 5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane?
5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane has a molecular weight of 1146.15 g/mol, XLogP of 9.87, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;5-chloro-6-hydrazinyl-N-(2-methoxy-3-pyridinyl)pyridine-3-carboxamide;N-(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methanethioamide;methane is sourced from PubChem (CID 159378788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).