5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide

C26H25ClFN7O2S — CID 10239759

About 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide

5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 10239759) has the molecular formula C26H25ClFN7O2S and a molecular weight of 554.05 g/mol. Its IUPAC name is 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 10239759
• Molecular Formula: C26H25ClFN7O2S
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.15
• IUPAC Name: 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• SMILES: CN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4cnccc4CCc4ccc(F)cc43)c(Cl)c2)C1=O
• InChI: InChI=1S/C26H25ClFN7O2S/c1-35-9-7-21(25(35)37)31-24(36)16-10-20(27)23(30-12-16)33-34-26(38)32-22-18-11-17(28)5-4-14(18)2-3-15-6-8-29-13-19(15)22/h4-6,8,10-13,21-22H,2-3,7,9H2,1H3,(H,30,33)(H,31,36)(H2,32,34,38)/t21-,22?/m1/s1
• InChIKey: HCSANMDITBHLCZ-ZMFCMNQTSA-N
• XLogP: 2.91
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide (CID 10239759) is 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide is CN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4cnccc4CCc4ccc(F)cc43)c(Cl)c2)C1=O.

What is the InChIKey of 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?

The InChIKey is HCSANMDITBHLCZ-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H25ClFN7O2S/c1-35-9-7-21(25(35)37)31-24(36)16-10-20(27)23(30-12-16)33-34-26(38)32-22-18-11-17(28)5-4-14(18)2-3-15-6-8-29-13-19(15)22/h4-6,8,10-13,21-22H,2-3,7,9H2,1H3,(H,30,33)(H,31,36)(H2,32,34,38)/t21-,22?/m1/s1.

What are the key properties of 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?

5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 554.05 g/mol, XLogP of 2.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[2-[(14-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10239759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).