N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide

C26H28FN7O3S — CID 150356162

IUPACN-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccnc(NC(=O)CO)c3)s2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C26H28FN7O3S/c1-26(2,3)20-13-22(34(33-20)18-6-4-5-17(27)12-18)31-24(37)32-25-29-14-19(38-25)8-7-16-9-10-28-21(11-16)30-23(36)15-35/h4-6,9-14,35H,7-8,15H2,1-3H3,(H,28,30,36)(H2,29,31,32,37)
InChIKeyGUTITRZSWQFLSL-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.52
Rot. Bonds8

About N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide

N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide (PubChem CID 150356162) has the molecular formula C26H28FN7O3S and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide
PubChem CID150356162
Molecular FormulaC26H28FN7O3S
Molecular Weight537.62 g/mol
Exact Mass537.20
IUPAC NameN-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccnc(NC(=O)CO)c3)s2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C26H28FN7O3S/c1-26(2,3)20-13-22(34(33-20)18-6-4-5-17(27)12-18)31-24(37)32-25-29-14-19(38-25)8-7-16-9-10-28-21(11-16)30-23(36)15-35/h4-6,9-14,35H,7-8,15H2,1-3H3,(H,28,30,36)(H2,29,31,32,37)
InChIKeyGUTITRZSWQFLSL-UHFFFAOYSA-N
XLogP4.52
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?
The IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide (CID 150356162) is N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?
The canonical SMILES for N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide is CC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccnc(NC(=O)CO)c3)s2)n(-c2cccc(F)c2)n1.
What is the InChIKey of N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?
The InChIKey is GUTITRZSWQFLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3S/c1-26(2,3)20-13-22(34(33-20)18-6-4-5-17(27)12-18)31-24(37)32-25-29-14-19(38-25)8-7-16-9-10-28-21(11-16)30-23(36)15-35/h4-6,9-14,35H,7-8,15H2,1-3H3,(H,28,30,36)(H2,29,31,32,37).
What are the key properties of N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?
N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide has a molecular weight of 537.62 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide is sourced from PubChem (CID 150356162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).