N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C22H20F3N7O2S — CID 122638795

About N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 122638795) has the molecular formula C22H20F3N7O2S and a molecular weight of 503.51 g/mol. Its IUPAC name is N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 122638795
• Molecular Formula: C22H20F3N7O2S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
• SMILES: CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccc(C(F)(F)F)cn3)n2)C1
• InChI: InChI=1S/C22H20F3N7O2S/c1-2-34-15-5-14(6-15)32-10-17(19(31-32)16-4-3-13(9-26-16)22(23,24)25)29-20(33)18-11-35-21(30-18)12-7-27-28-8-12/h3-4,7-11,14-15H,2,5-6H2,1H3,(H,27,28)(H,29,33)
• InChIKey: ZDGBTNYKZGURQR-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 122638795) is N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-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-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-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(-c3ccc(C(F)(F)F)cn3)n2)C1.

What is the InChIKey of N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is ZDGBTNYKZGURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2S/c1-2-34-15-5-14(6-15)32-10-17(19(31-32)16-4-3-13(9-26-16)22(23,24)25)29-20(33)18-11-35-21(30-18)12-7-27-28-8-12/h3-4,7-11,14-15H,2,5-6H2,1H3,(H,27,28)(H,29,33).

What are the key properties of N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

N-[1-(3-ethoxycyclobutyl)-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 4.80, 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-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).