N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C23H23F3N8O3S — CID 129091154

IUPACN-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC=C(/C=C/C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1)NCCNc1ccncn1
InChIInChI=1S/C23H23F3N8O3S/c1-13(28-7-8-29-18-5-6-27-12-32-18)3-4-20(36)33-14(2)22-31-11-17(38-22)21(37)34-19-9-15(23(24,25)26)16(35)10-30-19/h3-6,9-12,14,28,35H,1,7-8H2,2H3,(H,33,36)(H,27,29,32)(H,30,34,37)/b4-3+
InChIKeyFFSLWVMMNZAIAH-ONEGZZNKSA-N
MW548.55 g/mol
LogP3.25
Rot. Bonds11

About N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091154) has the molecular formula C23H23F3N8O3S and a molecular weight of 548.55 g/mol. Its IUPAC name is N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID129091154
Molecular FormulaC23H23F3N8O3S
Molecular Weight548.55 g/mol
Exact Mass548.16
IUPAC NameN-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC=C(/C=C/C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1)NCCNc1ccncn1
InChIInChI=1S/C23H23F3N8O3S/c1-13(28-7-8-29-18-5-6-27-12-32-18)3-4-20(36)33-14(2)22-31-11-17(38-22)21(37)34-19-9-15(23(24,25)26)16(35)10-30-19/h3-6,9-12,14,28,35H,1,7-8H2,2H3,(H,33,36)(H,27,29,32)(H,30,34,37)/b4-3+
InChIKeyFFSLWVMMNZAIAH-ONEGZZNKSA-N
XLogP3.25
TPSA154.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

CID 90747841
CID 90747841
CID 91342742
CID 91342742
CID 129090869
CID 129090869
CID 129091006
CID 129091006
CID 129091009
CID 129091009
CID 129091105
CID 129091105
CID 129091152
CID 129091152
CID 129091180
CID 129091180
CID 129091206
CID 129091206
CID 129091260
CID 129091260
CID 129091305
CID 129091305
CID 129091390
CID 129091390

Frequently Asked Questions

What is the IUPAC name of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129091154) is N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C=C(/C=C/C(=O)NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1)NCCNc1ccncn1.
What is the InChIKey of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is FFSLWVMMNZAIAH-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H23F3N8O3S/c1-13(28-7-8-29-18-5-6-27-12-32-18)3-4-20(36)33-14(2)22-31-11-17(38-22)21(37)34-19-9-15(23(24,25)26)16(35)10-30-19/h3-6,9-12,14,28,35H,1,7-8H2,2H3,(H,33,36)(H,27,29,32)(H,30,34,37)/b4-3+.
What are the key properties of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 548.55 g/mol, XLogP of 3.25, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[(2E)-4-[2-(pyrimidin-4-ylamino)ethylamino]penta-2,4-dienoyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).