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]-methylamino]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide

C27H27ClFN7O2S — CID 10312045

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]-methylamino]-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]-methylamino]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 10312045) has the molecular formula C27H27ClFN7O2S and a molecular weight of 568.08 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]-methylamino]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 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]-methylamino]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 10312045
• Molecular Formula: C27H27ClFN7O2S
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.16
• IUPAC Name: 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]-methylamino]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• SMILES: CN1CC[C@@H](NC(=O)c2cnc(N(C)NC(=S)NC3c4cnccc4CCc4c(F)cccc43)c(Cl)c2)C1=O
• InChI: InChI=1S/C27H27ClFN7O2S/c1-35-11-9-22(26(35)38)32-25(37)16-12-20(28)24(31-13-16)36(2)34-27(39)33-23-18-4-3-5-21(29)17(18)7-6-15-8-10-30-14-19(15)23/h3-5,8,10,12-14,22-23H,6-7,9,11H2,1-2H3,(H,32,37)(H2,33,34,39)/t22-,23?/m1/s1
• InChIKey: RNLWURGFQNFHGY-WTQRLHSKSA-N
• XLogP: 2.93
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
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-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamothioylamino]-methylamino]-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]-methylamino]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide (CID 10312045) 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]-methylamino]-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]-methylamino]-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]-methylamino]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide is CN1CC[C@@H](NC(=O)c2cnc(N(C)NC(=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]-methylamino]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?

The InChIKey is RNLWURGFQNFHGY-WTQRLHSKSA-N. The full InChI is InChI=1S/C27H27ClFN7O2S/c1-35-11-9-22(26(35)38)32-25(37)16-12-20(28)24(31-13-16)36(2)34-27(39)33-23-18-4-3-5-21(29)17(18)7-6-15-8-10-30-14-19(15)23/h3-5,8,10,12-14,22-23H,6-7,9,11H2,1-2H3,(H,32,37)(H2,33,34,39)/t22-,23?/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]-methylamino]-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]-methylamino]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 568.08 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]-methylamino]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10312045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).