N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C21H20FN7O2S — CID 122638519

IUPACN-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(C2CC(OCCF)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C21H20FN7O2S/c22-4-6-31-15-7-14(8-15)29-11-17(19(28-29)16-3-1-2-5-23-16)26-20(30)18-12-32-21(27-18)13-9-24-25-10-13/h1-3,5,9-12,14-15H,4,6-8H2,(H,24,25)(H,26,30)
InChIKeyBXWDRHKXMNTXHP-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.73
Rot. Bonds8

About N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 122638519) has the molecular formula C21H20FN7O2S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID122638519
Molecular FormulaC21H20FN7O2S
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC NameN-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(C2CC(OCCF)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C21H20FN7O2S/c22-4-6-31-15-7-14(8-15)29-11-17(19(28-29)16-3-1-2-5-23-16)26-20(30)18-12-32-21(27-18)13-9-24-25-10-13/h1-3,5,9-12,14-15H,4,6-8H2,(H,24,25)(H,26,30)
InChIKeyBXWDRHKXMNTXHP-UHFFFAOYSA-N
XLogP3.73
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 122638519) is N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1cn(C2CC(OCCF)C2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.
What is the InChIKey of N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is BXWDRHKXMNTXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2S/c22-4-6-31-15-7-14(8-15)29-11-17(19(28-29)16-3-1-2-5-23-16)26-20(30)18-12-32-21(27-18)13-9-24-25-10-13/h1-3,5,9-12,14-15H,4,6-8H2,(H,24,25)(H,26,30).
What are the key properties of N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-fluoroethoxy)cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).