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

C21H20FN7O2S — CID 140749446

IUPAC2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCOC1CC(n2cc(-n3cc(-c4nc(C(N)=O)cs4)cn3)c(-c3cc(F)ccn3)n2)C1
InChIInChI=1S/C21H20FN7O2S/c1-2-31-15-6-14(7-15)28-10-18(19(27-28)16-5-13(22)3-4-24-16)29-9-12(8-25-29)21-26-17(11-32-21)20(23)30/h3-5,8-11,14-15H,2,6-7H2,1H3,(H2,23,30)
InChIKeyGFTFEEMANMBBJD-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.23
Rot. Bonds7

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

2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 140749446) has the molecular formula C21H20FN7O2S and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID140749446
Molecular FormulaC21H20FN7O2S
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC Name2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCOC1CC(n2cc(-n3cc(-c4nc(C(N)=O)cs4)cn3)c(-c3cc(F)ccn3)n2)C1
InChIInChI=1S/C21H20FN7O2S/c1-2-31-15-6-14(7-15)28-10-18(19(27-28)16-5-13(22)3-4-24-16)29-9-12(8-25-29)21-26-17(11-32-21)20(23)30/h3-5,8-11,14-15H,2,6-7H2,1H3,(H2,23,30)
InChIKeyGFTFEEMANMBBJD-UHFFFAOYSA-N
XLogP3.23
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 140749446) is 2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is CCOC1CC(n2cc(-n3cc(-c4nc(C(N)=O)cs4)cn3)c(-c3cc(F)ccn3)n2)C1.
What is the InChIKey of 2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GFTFEEMANMBBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2S/c1-2-31-15-6-14(7-15)28-10-18(19(27-28)16-5-13(22)3-4-24-16)29-9-12(8-25-29)21-26-17(11-32-21)20(23)30/h3-5,8-11,14-15H,2,6-7H2,1H3,(H2,23,30).
What are the key properties of 2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 140749446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).