N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C23H19ClF2N8O2S — CID 129091437

IUPACN-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC/C=C/C(F)(F)c1cc(NC(=O)c2cnc(C(C)NC(=O)c3cc(-n4cccn4)ncn3)s2)ncc1Cl
InChIInChI=1S/C23H19ClF2N8O2S/c1-3-5-23(25,26)14-8-18(27-10-15(14)24)33-21(36)17-11-28-22(37-17)13(2)32-20(35)16-9-19(30-12-29-16)34-7-4-6-31-34/h3-13H,1-2H3,(H,32,35)(H,27,33,36)/b5-3+
InChIKeyJSQYIQDONCIAOA-HWKANZROSA-N
MW544.98 g/mol
LogP4.58
Rot. Bonds8

About N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091437) has the molecular formula C23H19ClF2N8O2S and a molecular weight of 544.98 g/mol. Its IUPAC name is N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID129091437
Molecular FormulaC23H19ClF2N8O2S
Molecular Weight544.98 g/mol
Exact Mass544.10
IUPAC NameN-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC/C=C/C(F)(F)c1cc(NC(=O)c2cnc(C(C)NC(=O)c3cc(-n4cccn4)ncn3)s2)ncc1Cl
InChIInChI=1S/C23H19ClF2N8O2S/c1-3-5-23(25,26)14-8-18(27-10-15(14)24)33-21(36)17-11-28-22(37-17)13(2)32-20(35)16-9-19(30-12-29-16)34-7-4-6-31-34/h3-13H,1-2H3,(H,32,35)(H,27,33,36)/b5-3+
InChIKeyJSQYIQDONCIAOA-HWKANZROSA-N
XLogP4.58
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.98
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129091437) is N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is C/C=C/C(F)(F)c1cc(NC(=O)c2cnc(C(C)NC(=O)c3cc(-n4cccn4)ncn3)s2)ncc1Cl.
What is the InChIKey of N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is JSQYIQDONCIAOA-HWKANZROSA-N. The full InChI is InChI=1S/C23H19ClF2N8O2S/c1-3-5-23(25,26)14-8-18(27-10-15(14)24)33-21(36)17-11-28-22(37-17)13(2)32-20(35)16-9-19(30-12-29-16)34-7-4-6-31-34/h3-13H,1-2H3,(H,32,35)(H,27,33,36)/b5-3+.
What are the key properties of N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 544.98 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(E)-1,1-difluorobut-2-enyl]-2-pyridinyl]-2-[1-[(6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).