2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide

C30H22ClFN6O3S — CID 146496513

About 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide (PubChem CID 146496513) has the molecular formula C30H22ClFN6O3S and a molecular weight of 601.06 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide
• PubChem CID: 146496513
• Molecular Formula: C30H22ClFN6O3S
• Molecular Weight: 601.06 g/mol
• Exact Mass: 600.11
• IUPAC Name: 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide
• SMILES: N#Cc1cc(NC(=O)c2c(Cl)c(SN3C4CCC45C3CC5(O)c3cc(-c4ccccc4)on3)c3n2CC=C3)cc(F)n1
• InChI: InChI=1S/C30H22ClFN6O3S/c31-25-26(28(39)35-17-11-18(15-33)34-24(32)12-17)37-10-4-7-19(37)27(25)42-38-22-8-9-29(22)23(38)14-30(29,40)21-13-20(41-36-21)16-5-2-1-3-6-16/h1-7,11-13,22-23,40H,8-10,14H2,(H,34,35,39)
• InChIKey: QFWKCZPORBBSRU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 120.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.06
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide?

The IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide (CID 146496513) is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide is N#Cc1cc(NC(=O)c2c(Cl)c(SN3C4CCC45C3CC5(O)c3cc(-c4ccccc4)on3)c3n2CC=C3)cc(F)n1.

What is the InChIKey of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide?

The InChIKey is QFWKCZPORBBSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN6O3S/c31-25-26(28(39)35-17-11-18(15-33)34-24(32)12-17)37-10-4-7-19(37)27(25)42-38-22-8-9-29(22)23(38)14-30(29,40)21-13-20(41-36-21)16-5-2-1-3-6-16/h1-7,11-13,22-23,40H,8-10,14H2,(H,34,35,39).

What are the key properties of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide?

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide has a molecular weight of 601.06 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 146496513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).