N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C21H17F4N7O2S — CID 122638515

IUPACN-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1ncccc1F)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C21H17F4N7O2S/c22-14-2-1-3-26-17(14)18-15(8-32(31-18)12-4-13(5-12)34-10-21(23,24)25)29-19(33)16-9-35-20(30-16)11-6-27-28-7-11/h1-3,6-9,12-13H,4-5,10H2,(H,27,28)(H,29,33)
InChIKeyWOXUDAOKQFIVNM-UHFFFAOYSA-N
MW507.47 g/mol
LogP4.47
Rot. Bonds7

About N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 122638515) has the molecular formula C21H17F4N7O2S and a molecular weight of 507.47 g/mol. Its IUPAC name is N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID122638515
Molecular FormulaC21H17F4N7O2S
Molecular Weight507.47 g/mol
Exact Mass507.11
IUPAC NameN-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1ncccc1F)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C21H17F4N7O2S/c22-14-2-1-3-26-17(14)18-15(8-32(31-18)12-4-13(5-12)34-10-21(23,24)25)29-19(33)16-9-35-20(30-16)11-6-27-28-7-11/h1-3,6-9,12-13H,4-5,10H2,(H,27,28)(H,29,33)
InChIKeyWOXUDAOKQFIVNM-UHFFFAOYSA-N
XLogP4.47
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 122638515) is N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1ncccc1F)c1csc(-c2cn[nH]c2)n1.
What is the InChIKey of N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is WOXUDAOKQFIVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O2S/c22-14-2-1-3-26-17(14)18-15(8-32(31-18)12-4-13(5-12)34-10-21(23,24)25)29-19(33)16-9-35-20(30-16)11-6-27-28-7-11/h1-3,6-9,12-13H,4-5,10H2,(H,27,28)(H,29,33).
What are the key properties of N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 507.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).