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

C27H26ClFN6O2S — CID 10239742

IUPAC5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCN1CC[C@@H](NC(=O)c2cnc(CNC(=S)NC3c4cnccc4CCc4c(F)cccc43)c(Cl)c2)C1=O
InChIInChI=1S/C27H26ClFN6O2S/c1-35-10-8-22(26(35)37)33-25(36)16-11-20(28)23(31-12-16)14-32-27(38)34-24-18-3-2-4-21(29)17(18)6-5-15-7-9-30-13-19(15)24/h2-4,7,9,11-13,22,24H,5-6,8,10,14H2,1H3,(H,33,36)(H2,32,34,38)/t22-,24?/m1/s1
InChIKeyMEWJAZGZWPWWQV-LETIRJCYSA-N
MW553.06 g/mol
LogP3.08
Rot. Bonds5

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

5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 10239742) has the molecular formula C27H26ClFN6O2S and a molecular weight of 553.06 g/mol. Its IUPAC name is 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID10239742
Molecular FormulaC27H26ClFN6O2S
Molecular Weight553.06 g/mol
Exact Mass552.15
IUPAC Name5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCN1CC[C@@H](NC(=O)c2cnc(CNC(=S)NC3c4cnccc4CCc4c(F)cccc43)c(Cl)c2)C1=O
InChIInChI=1S/C27H26ClFN6O2S/c1-35-10-8-22(26(35)37)33-25(36)16-11-20(28)23(31-12-16)14-32-27(38)34-24-18-3-2-4-21(29)17(18)6-5-15-7-9-30-13-19(15)24/h2-4,7,9,11-13,22,24H,5-6,8,10,14H2,1H3,(H,33,36)(H2,32,34,38)/t22-,24?/m1/s1
InChIKeyMEWJAZGZWPWWQV-LETIRJCYSA-N
XLogP3.08
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 72711958
Synthesis of N-(2-amino-2-oxo-ethyl)-4-[[2-(5-chloro-2-fluoro-phenyl)-5-isopropyl-4-pyridyl]amino]pyridine-3-carboxamide
CID 118211314
6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 72711955
6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 72711956
6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 73347894
US10807959, Example 96
CID 146371158
US10844044, Example 55
CID 146456030
US10689345, Example 123
CID 155803044
US11390584, Example 38
CID 165414459
6-(4-chlorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-pyridin-4-ylpyridine-3-carboxamide
CID 172437087
5-[[4,4-bis(4-fluorophenyl)-2-imino-5-oxo-imidazolidin-1-yl]methyl]-N-[(5-chloro-2-pyridyl)methyl]-N-methyl-pyridine-3-carboxamide
CID 135154286
US12398120, Example 241
CID 156359882

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide (CID 10239742) is 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide is CN1CC[C@@H](NC(=O)c2cnc(CNC(=S)NC3c4cnccc4CCc4c(F)cccc43)c(Cl)c2)C1=O.
What is the InChIKey of 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is MEWJAZGZWPWWQV-LETIRJCYSA-N. The full InChI is InChI=1S/C27H26ClFN6O2S/c1-35-10-8-22(26(35)37)33-25(36)16-11-20(28)23(31-12-16)14-32-27(38)34-24-18-3-2-4-21(29)17(18)6-5-15-7-9-30-13-19(15)24/h2-4,7,9,11-13,22,24H,5-6,8,10,14H2,1H3,(H,33,36)(H2,32,34,38)/t22-,24?/m1/s1.
What are the key properties of 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 553.06 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10239742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).