2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide

C31H28ClFN6O5S — CID 155278781

IUPAC2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide
SMILESCC1CCC(CC(C)(O)c2cc(-c3ccccc3)on2)N1S(=O)(=O)c1c(Cl)c(C(=O)Nc2cc(F)nc(C#N)c2)n2c1C=CC2
InChIInChI=1S/C31H28ClFN6O5S/c1-18-10-11-22(16-31(2,41)25-15-24(44-37-25)19-7-4-3-5-8-19)39(18)45(42,43)29-23-9-6-12-38(23)28(27(29)32)30(40)36-20-13-21(17-34)35-26(33)14-20/h3-9,13-15,18,22,41H,10-12,16H2,1-2H3,(H,35,36,40)
InChIKeyIZLPFLSORNEJCV-UHFFFAOYSA-N
MW651.12 g/mol
LogP5.32
Rot. Bonds8

About 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide (PubChem CID 155278781) has the molecular formula C31H28ClFN6O5S and a molecular weight of 651.12 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide
PubChem CID155278781
Molecular FormulaC31H28ClFN6O5S
Molecular Weight651.12 g/mol
Exact Mass650.15
IUPAC Name2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide
SMILESCC1CCC(CC(C)(O)c2cc(-c3ccccc3)on2)N1S(=O)(=O)c1c(Cl)c(C(=O)Nc2cc(F)nc(C#N)c2)n2c1C=CC2
InChIInChI=1S/C31H28ClFN6O5S/c1-18-10-11-22(16-31(2,41)25-15-24(44-37-25)19-7-4-3-5-8-19)39(18)45(42,43)29-23-9-6-12-38(23)28(27(29)32)30(40)36-20-13-21(17-34)35-26(33)14-20/h3-9,13-15,18,22,41H,10-12,16H2,1-2H3,(H,35,36,40)
InChIKeyIZLPFLSORNEJCV-UHFFFAOYSA-N
XLogP5.32
TPSA154.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.12
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide (CID 155278781) is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide is CC1CCC(CC(C)(O)c2cc(-c3ccccc3)on2)N1S(=O)(=O)c1c(Cl)c(C(=O)Nc2cc(F)nc(C#N)c2)n2c1C=CC2.
What is the InChIKey of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide?
The InChIKey is IZLPFLSORNEJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O5S/c1-18-10-11-22(16-31(2,41)25-15-24(44-37-25)19-7-4-3-5-8-19)39(18)45(42,43)29-23-9-6-12-38(23)28(27(29)32)30(40)36-20-13-21(17-34)35-26(33)14-20/h3-9,13-15,18,22,41H,10-12,16H2,1-2H3,(H,35,36,40).
What are the key properties of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide?
2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide has a molecular weight of 651.12 g/mol, XLogP of 5.32, 8 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-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 155278781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).