N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C21H20FN7O2S — CID 122638482

IUPACN-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3cccc(F)n3)n2)C1
InChIInChI=1S/C21H20FN7O2S/c1-2-31-14-6-13(7-14)29-10-16(19(28-29)15-4-3-5-18(22)25-15)26-20(30)17-11-32-21(27-17)12-8-23-24-9-12/h3-5,8-11,13-14H,2,6-7H2,1H3,(H,23,24)(H,26,30)
InChIKeyAOSPPXPTYIMHER-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.92
Rot. Bonds7

About N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 122638482) has the molecular formula C21H20FN7O2S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID122638482
Molecular FormulaC21H20FN7O2S
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC NameN-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3cccc(F)n3)n2)C1
InChIInChI=1S/C21H20FN7O2S/c1-2-31-14-6-13(7-14)29-10-16(19(28-29)15-4-3-5-18(22)25-15)26-20(30)17-11-32-21(27-17)12-8-23-24-9-12/h3-5,8-11,13-14H,2,6-7H2,1H3,(H,23,24)(H,26,30)
InChIKeyAOSPPXPTYIMHER-UHFFFAOYSA-N
XLogP3.92
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 122638482) is N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3cccc(F)n3)n2)C1.
What is the InChIKey of N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is AOSPPXPTYIMHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2S/c1-2-31-14-6-13(7-14)29-10-16(19(28-29)15-4-3-5-18(22)25-15)26-20(30)17-11-32-21(27-17)12-8-23-24-9-12/h3-5,8-11,13-14H,2,6-7H2,1H3,(H,23,24)(H,26,30).
What are the key properties of N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).