N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

C17H17F3N6OS — CID 131926908

IUPACN-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)NCCNc3ccncc3C)cs2)n1
InChIInChI=1S/C17H17F3N6OS/c1-10-8-21-4-3-12(10)22-5-6-23-15(27)13-9-28-16(24-13)26-14(17(18,19)20)7-11(2)25-26/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)(H,23,27)
InChIKeyGGPNPUSSOCEONI-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.20
Rot. Bonds6

About N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 131926908) has the molecular formula C17H17F3N6OS and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID131926908
Molecular FormulaC17H17F3N6OS
Molecular Weight410.43 g/mol
Exact Mass410.11
IUPAC NameN-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)NCCNc3ccncc3C)cs2)n1
InChIInChI=1S/C17H17F3N6OS/c1-10-8-21-4-3-12(10)22-5-6-23-15(27)13-9-28-16(24-13)26-14(17(18,19)20)7-11(2)25-26/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)(H,23,27)
InChIKeyGGPNPUSSOCEONI-UHFFFAOYSA-N
XLogP3.20
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (CID 131926908) is N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NCCNc3ccncc3C)cs2)n1.
What is the InChIKey of N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GGPNPUSSOCEONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6OS/c1-10-8-21-4-3-12(10)22-5-6-23-15(27)13-9-28-16(24-13)26-14(17(18,19)20)7-11(2)25-26/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)(H,23,27).
What are the key properties of N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 131926908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).