5-chloro-6-[2-[(14-fluoro-7-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 10175034

IUPAC5-chloro-6-[2-[(14-fluoro-7-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
SMILESCN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4cc(F)ccc4CCc4ncccc43)c(Cl)c2)C1=O
InChIInChI=1S/C26H25ClFN7O2S/c1-35-10-8-21(25(35)37)31-24(36)15-11-19(27)23(30-13-15)33-34-26(38)32-22-17-3-2-9-29-20(17)7-5-14-4-6-16(28)12-18(14)22/h2-4,6,9,11-13,21-22H,5,7-8,10H2,1H3,(H,30,33)(H,31,36)(H2,32,34,38)/t21-,22?/m1/s1
InChIKeyYRLDVNFSJAEGAL-ZMFCMNQTSA-N
MW554.05 g/mol
LogP2.91
Rot. Bonds5

About 5-chloro-6-[2-[(14-fluoro-7-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-7-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 10175034) has the molecular formula C26H25ClFN7O2S and a molecular weight of 554.05 g/mol. Its IUPAC name is 5-chloro-6-[2-[(14-fluoro-7-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 Name5-chloro-6-[2-[(14-fluoro-7-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 CID10175034
Molecular FormulaC26H25ClFN7O2S
Molecular Weight554.05 g/mol
Exact Mass553.15
IUPAC Name5-chloro-6-[2-[(14-fluoro-7-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
SMILESCN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4cc(F)ccc4CCc4ncccc43)c(Cl)c2)C1=O
InChIInChI=1S/C26H25ClFN7O2S/c1-35-10-8-21(25(35)37)31-24(36)15-11-19(27)23(30-13-15)33-34-26(38)32-22-17-3-2-9-29-20(17)7-5-14-4-6-16(28)12-18(14)22/h2-4,6,9,11-13,21-22H,5,7-8,10H2,1H3,(H,30,33)(H,31,36)(H2,32,34,38)/t21-,22?/m1/s1
InChIKeyYRLDVNFSJAEGAL-ZMFCMNQTSA-N
XLogP2.91
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.05
LogP ≤ 52.91
H-Bond Donors ≤ 54
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 5-chloro-6-[2-[(14-fluoro-7-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-[(14-fluoro-7-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-7-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 10175034) is 5-chloro-6-[2-[(14-fluoro-7-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-7-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-7-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)NC3c4cc(F)ccc4CCc4ncccc43)c(Cl)c2)C1=O.
What is the InChIKey of 5-chloro-6-[2-[(14-fluoro-7-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 YRLDVNFSJAEGAL-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H25ClFN7O2S/c1-35-10-8-21(25(35)37)31-24(36)15-11-19(27)23(30-13-15)33-34-26(38)32-22-17-3-2-9-29-20(17)7-5-14-4-6-16(28)12-18(14)22/h2-4,6,9,11-13,21-22H,5,7-8,10H2,1H3,(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-7-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-7-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-7-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 10175034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).