[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C23H19ClFN5O3S — CID 55304920

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)cs1)c1ccccc1F
InChIInChI=1S/C23H19ClFN5O3S/c1-13-10-14(2)30(28-13)20-9-8-17(24)21(27-20)22(32)33-11-16-12-34-23(26-16)29(15(3)31)19-7-5-4-6-18(19)25/h4-10,12H,11H2,1-3H3
InChIKeyIBONVSQXCFFBLN-UHFFFAOYSA-N
MW499.96 g/mol
LogP5.17
Rot. Bonds6

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55304920) has the molecular formula C23H19ClFN5O3S and a molecular weight of 499.96 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55304920
Molecular FormulaC23H19ClFN5O3S
Molecular Weight499.96 g/mol
Exact Mass499.09
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)cs1)c1ccccc1F
InChIInChI=1S/C23H19ClFN5O3S/c1-13-10-14(2)30(28-13)20-9-8-17(24)21(27-20)22(32)33-11-16-12-34-23(26-16)29(15(3)31)19-7-5-4-6-18(19)25/h4-10,12H,11H2,1-3H3
InChIKeyIBONVSQXCFFBLN-UHFFFAOYSA-N
XLogP5.17
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.96
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55304920) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is CC(=O)N(c1nc(COC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is IBONVSQXCFFBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3S/c1-13-10-14(2)30(28-13)20-9-8-17(24)21(27-20)22(32)33-11-16-12-34-23(26-16)29(15(3)31)19-7-5-4-6-18(19)25/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 499.96 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55304920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).