2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile

C25H28F2N6OS — CID 171489114

IUPAC2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile
SMILESCN(CCC1=C(C=O)SC(c2ccc(N3CCCC(F)C3)nc2F)N1C)c1cccc(N)c1C#N
InChIInChI=1S/C25H28F2N6OS/c1-31(20-7-3-6-19(29)18(20)13-28)12-10-21-22(15-34)35-25(32(21)2)17-8-9-23(30-24(17)27)33-11-4-5-16(26)14-33/h3,6-9,15-16,25H,4-5,10-12,14,29H2,1-2H3
InChIKeyLRZLYVHQXBIPHR-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.23
Rot. Bonds7

About 2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile

2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile (PubChem CID 171489114) has the molecular formula C25H28F2N6OS and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile
PubChem CID171489114
Molecular FormulaC25H28F2N6OS
Molecular Weight498.60 g/mol
Exact Mass498.20
IUPAC Name2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile
SMILESCN(CCC1=C(C=O)SC(c2ccc(N3CCCC(F)C3)nc2F)N1C)c1cccc(N)c1C#N
InChIInChI=1S/C25H28F2N6OS/c1-31(20-7-3-6-19(29)18(20)13-28)12-10-21-22(15-34)35-25(32(21)2)17-8-9-23(30-24(17)27)33-11-4-5-16(26)14-33/h3,6-9,15-16,25H,4-5,10-12,14,29H2,1-2H3
InChIKeyLRZLYVHQXBIPHR-UHFFFAOYSA-N
XLogP4.23
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile?
The IUPAC name of 2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile (CID 171489114) is 2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile.
What is the SMILES notation for 2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile?
The canonical SMILES for 2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile is CN(CCC1=C(C=O)SC(c2ccc(N3CCCC(F)C3)nc2F)N1C)c1cccc(N)c1C#N.
What is the InChIKey of 2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile?
The InChIKey is LRZLYVHQXBIPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6OS/c1-31(20-7-3-6-19(29)18(20)13-28)12-10-21-22(15-34)35-25(32(21)2)17-8-9-23(30-24(17)27)33-11-4-5-16(26)14-33/h3,6-9,15-16,25H,4-5,10-12,14,29H2,1-2H3.
What are the key properties of 2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile?
2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile has a molecular weight of 498.60 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-[2-[2-fluoro-6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-5-formyl-3-methyl-2H-1,3-thiazol-4-yl]ethyl-methylamino]benzonitrile is sourced from PubChem (CID 171489114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).