2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide

C25H28F3N5O — CID 167075120

IUPAC2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide
SMILESCC/C=C(\CCC)c1ccc(NC(=O)Cn2nc(C)c(-c3ccnc(C(F)(F)F)c3)c2C)nc1
InChIInChI=1S/C25H28F3N5O/c1-5-7-18(8-6-2)20-9-10-22(30-14-20)31-23(34)15-33-17(4)24(16(3)32-33)19-11-12-29-21(13-19)25(26,27)28/h7,9-14H,5-6,8,15H2,1-4H3,(H,30,31,34)/b18-7+
InChIKeyLKSMUXYEHYLTRB-CNHKJKLMSA-N
MW471.53 g/mol
LogP6.21
Rot. Bonds8

About 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide

2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide (PubChem CID 167075120) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide
PubChem CID167075120
Molecular FormulaC25H28F3N5O
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide
SMILESCC/C=C(\CCC)c1ccc(NC(=O)Cn2nc(C)c(-c3ccnc(C(F)(F)F)c3)c2C)nc1
InChIInChI=1S/C25H28F3N5O/c1-5-7-18(8-6-2)20-9-10-22(30-14-20)31-23(34)15-33-17(4)24(16(3)32-33)19-11-12-29-21(13-19)25(26,27)28/h7,9-14H,5-6,8,15H2,1-4H3,(H,30,31,34)/b18-7+
InChIKeyLKSMUXYEHYLTRB-CNHKJKLMSA-N
XLogP6.21
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide (CID 167075120) is 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide is CC/C=C(\CCC)c1ccc(NC(=O)Cn2nc(C)c(-c3ccnc(C(F)(F)F)c3)c2C)nc1.
What is the InChIKey of 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide?
The InChIKey is LKSMUXYEHYLTRB-CNHKJKLMSA-N. The full InChI is InChI=1S/C25H28F3N5O/c1-5-7-18(8-6-2)20-9-10-22(30-14-20)31-23(34)15-33-17(4)24(16(3)32-33)19-11-12-29-21(13-19)25(26,27)28/h7,9-14H,5-6,8,15H2,1-4H3,(H,30,31,34)/b18-7+.
What are the key properties of 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide?
2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide has a molecular weight of 471.53 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-[5-[(E)-hept-3-en-4-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 167075120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).