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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide

C25H22ClFN6O2S2 — CID 10311944

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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCSC1=O)c1cnc(NNC(=S)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1
InChIInChI=1S/C25H22ClFN6O2S2/c26-18-10-14(23(34)30-20-7-9-37-24(20)35)11-29-22(18)32-33-25(36)31-21-16-2-1-3-19(27)15(16)5-4-13-6-8-28-12-17(13)21/h1-3,6,8,10-12,20-21H,4-5,7,9H2,(H,29,32)(H,30,34)(H2,31,33,36)/t20-,21?/m1/s1
InChIKeyIFIRFWWXCMSMFH-VQCQRNETSA-N
MW557.08 g/mol
LogP3.71
Rot. Bonds5

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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide

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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide (PubChem CID 10311944) has the molecular formula C25H22ClFN6O2S2 and a molecular weight of 557.08 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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide.

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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide
PubChem CID10311944
Molecular FormulaC25H22ClFN6O2S2
Molecular Weight557.08 g/mol
Exact Mass556.09
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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCSC1=O)c1cnc(NNC(=S)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1
InChIInChI=1S/C25H22ClFN6O2S2/c26-18-10-14(23(34)30-20-7-9-37-24(20)35)11-29-22(18)32-33-25(36)31-21-16-2-1-3-19(27)15(16)5-4-13-6-8-28-12-17(13)21/h1-3,6,8,10-12,20-21H,4-5,7,9H2,(H,29,32)(H,30,34)(H2,31,33,36)/t20-,21?/m1/s1
InChIKeyIFIRFWWXCMSMFH-VQCQRNETSA-N
XLogP3.71
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.08
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide?
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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide (CID 10311944) 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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide.
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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide?
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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide is O=C(N[C@@H]1CCSC1=O)c1cnc(NNC(=S)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1.
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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide?
The InChIKey is IFIRFWWXCMSMFH-VQCQRNETSA-N. The full InChI is InChI=1S/C25H22ClFN6O2S2/c26-18-10-14(23(34)30-20-7-9-37-24(20)35)11-29-22(18)32-33-25(36)31-21-16-2-1-3-19(27)15(16)5-4-13-6-8-28-12-17(13)21/h1-3,6,8,10-12,20-21H,4-5,7,9H2,(H,29,32)(H,30,34)(H2,31,33,36)/t20-,21?/m1/s1.
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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide?
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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide has a molecular weight of 557.08 g/mol, XLogP of 3.71, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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-[(3R)-2-oxothiolan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10311944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).