N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C24H19ClF4N6O2S — CID 129090903

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC=C/N=C(/C=C(\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1ccnc(F)c1
InChIInChI=1S/C24H19ClF4N6O2S/c1-4-30-17(14-5-6-31-19(26)8-14)7-12(2)21(36)34-13(3)23-33-11-18(38-23)22(37)35-20-9-15(24(27,28)29)16(25)10-32-20/h4-11,13H,1H2,2-3H3,(H,34,36)(H,32,35,37)/b12-7+,30-17-
InChIKeyBQDOFTIIYARRJR-LRFWIZGTSA-N
MW566.97 g/mol
LogP5.75
Rot. Bonds8

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129090903) has the molecular formula C24H19ClF4N6O2S and a molecular weight of 566.97 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID129090903
Molecular FormulaC24H19ClF4N6O2S
Molecular Weight566.97 g/mol
Exact Mass566.09
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC=C/N=C(/C=C(\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1ccnc(F)c1
InChIInChI=1S/C24H19ClF4N6O2S/c1-4-30-17(14-5-6-31-19(26)8-14)7-12(2)21(36)34-13(3)23-33-11-18(38-23)22(37)35-20-9-15(24(27,28)29)16(25)10-32-20/h4-11,13H,1H2,2-3H3,(H,34,36)(H,32,35,37)/b12-7+,30-17-
InChIKeyBQDOFTIIYARRJR-LRFWIZGTSA-N
XLogP5.75
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.97
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129090903) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C=C/N=C(/C=C(\C)C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1ccnc(F)c1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BQDOFTIIYARRJR-LRFWIZGTSA-N. The full InChI is InChI=1S/C24H19ClF4N6O2S/c1-4-30-17(14-5-6-31-19(26)8-14)7-12(2)21(36)34-13(3)23-33-11-18(38-23)22(37)35-20-9-15(24(27,28)29)16(25)10-32-20/h4-11,13H,1H2,2-3H3,(H,34,36)(H,32,35,37)/b12-7+,30-17-.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 566.97 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(E)-4-ethenylimino-4-(2-fluoro-4-pyridinyl)-2-methylbut-2-enoyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129090903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).