2-[[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]pyridine-3-carbonyl]amino]acetic acid

C23H20ClFN6O3S — CID 87985362

IUPAC2-[[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]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cnc(NNC(=S)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1
InChIInChI=1S/C23H20ClFN6O3S/c24-17-8-13(22(34)28-11-19(32)33)9-27-21(17)30-31-23(35)29-20-15-2-1-3-18(25)14(15)5-4-12-6-7-26-10-16(12)20/h1-3,6-10,20H,4-5,11H2,(H,27,30)(H,28,34)(H,32,33)(H2,29,31,35)
InChIKeyNYFDMEFINUXYNI-UHFFFAOYSA-N
MW514.97 g/mol
LogP2.76
Rot. Bonds6

About 2-[[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]pyridine-3-carbonyl]amino]acetic acid

2-[[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]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 87985362) has the molecular formula C23H20ClFN6O3S and a molecular weight of 514.97 g/mol. Its IUPAC name is 2-[[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]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[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]pyridine-3-carbonyl]amino]acetic acid
PubChem CID87985362
Molecular FormulaC23H20ClFN6O3S
Molecular Weight514.97 g/mol
Exact Mass514.10
IUPAC Name2-[[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]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cnc(NNC(=S)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1
InChIInChI=1S/C23H20ClFN6O3S/c24-17-8-13(22(34)28-11-19(32)33)9-27-21(17)30-31-23(35)29-20-15-2-1-3-18(25)14(15)5-4-12-6-7-26-10-16(12)20/h1-3,6-10,20H,4-5,11H2,(H,27,30)(H,28,34)(H,32,33)(H2,29,31,35)
InChIKeyNYFDMEFINUXYNI-UHFFFAOYSA-N
XLogP2.76
TPSA128.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[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]pyridine-3-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[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]pyridine-3-carbonyl]amino]acetic acid (CID 87985362) is 2-[[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]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[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]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[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]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1cnc(NNC(=S)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1.
What is the InChIKey of 2-[[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]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is NYFDMEFINUXYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O3S/c24-17-8-13(22(34)28-11-19(32)33)9-27-21(17)30-31-23(35)29-20-15-2-1-3-18(25)14(15)5-4-12-6-7-26-10-16(12)20/h1-3,6-10,20H,4-5,11H2,(H,27,30)(H,28,34)(H,32,33)(H2,29,31,35).
What are the key properties of 2-[[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]pyridine-3-carbonyl]amino]acetic acid?
2-[[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]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 514.97 g/mol, XLogP of 2.76, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 87985362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).