1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide

C25H30F3N5O5S — CID 150167969

About 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide

1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide (PubChem CID 150167969) has the molecular formula C25H30F3N5O5S and a molecular weight of 569.61 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
• PubChem CID: 150167969
• Molecular Formula: C25H30F3N5O5S
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.19
• IUPAC Name: 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2nn(C(C)(C)C)c(Oc3ccnc(C(C)O)c3C(F)(F)F)c2C)nc1
• InChI: InChI=1S/C25H30F3N5O5S/c1-7-39(36,37)17-9-8-16(30-13-17)12-31-22(35)20-14(2)23(33(32-20)24(4,5)6)38-18-10-11-29-21(15(3)34)19(18)25(26,27)28/h8-11,13,15,34H,7,12H2,1-6H3,(H,31,35)
• InChIKey: FIUMVSWEFLUJPO-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 136.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?

The IUPAC name of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide (CID 150167969) is 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2nn(C(C)(C)C)c(Oc3ccnc(C(C)O)c3C(F)(F)F)c2C)nc1.

What is the InChIKey of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?

The InChIKey is FIUMVSWEFLUJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O5S/c1-7-39(36,37)17-9-8-16(30-13-17)12-31-22(35)20-14(2)23(33(32-20)24(4,5)6)38-18-10-11-29-21(15(3)34)19(18)25(26,27)28/h8-11,13,15,34H,7,12H2,1-6H3,(H,31,35).

What are the key properties of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?

1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide has a molecular weight of 569.61 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 150167969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).