N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide

C23H23F3N4O2 — CID 177051793

IUPACN-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide
SMILESCCOc1cc(-n2cc3c(n2)CCCCC3NC(=O)c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C23H23F3N4O2/c1-2-32-21-13-17(10-11-27-21)30-14-18-19(8-3-4-9-20(18)29-30)28-22(31)15-6-5-7-16(12-15)23(24,25)26/h5-7,10-14,19H,2-4,8-9H2,1H3,(H,28,31)
InChIKeyWTXYRWAAPQJCLJ-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.88
Rot. Bonds5

About N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide

N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177051793) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID177051793
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide
SMILESCCOc1cc(-n2cc3c(n2)CCCCC3NC(=O)c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C23H23F3N4O2/c1-2-32-21-13-17(10-11-27-21)30-14-18-19(8-3-4-9-20(18)29-30)28-22(31)15-6-5-7-16(12-15)23(24,25)26/h5-7,10-14,19H,2-4,8-9H2,1H3,(H,28,31)
InChIKeyWTXYRWAAPQJCLJ-UHFFFAOYSA-N
XLogP4.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide (CID 177051793) is N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide is CCOc1cc(-n2cc3c(n2)CCCCC3NC(=O)c2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WTXYRWAAPQJCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-2-32-21-13-17(10-11-27-21)30-14-18-19(8-3-4-9-20(18)29-30)28-22(31)15-6-5-7-16(12-15)23(24,25)26/h5-7,10-14,19H,2-4,8-9H2,1H3,(H,28,31).
What are the key properties of N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide?
N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 444.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177051793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).