5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid

C20H20F3N5O3 — CID 58486579

IUPAC5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(C(=O)O)o2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H20F3N5O3/c1-12-10-27(6-7-28(12)17-5-2-14(9-24-17)20(21,22)23)11-13-8-25-26-18(13)15-3-4-16(31-15)19(29)30/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,25,26)(H,29,30)/t12-/m1/s1
InChIKeyGPJPYUFOKCCDKZ-GFCCVEGCSA-N
MW435.41 g/mol
LogP3.49
Rot. Bonds5

About 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid

5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid (PubChem CID 58486579) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid
PubChem CID58486579
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(C(=O)O)o2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H20F3N5O3/c1-12-10-27(6-7-28(12)17-5-2-14(9-24-17)20(21,22)23)11-13-8-25-26-18(13)15-3-4-16(31-15)19(29)30/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,25,26)(H,29,30)/t12-/m1/s1
InChIKeyGPJPYUFOKCCDKZ-GFCCVEGCSA-N
XLogP3.49
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid (CID 58486579) is 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid is C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(C(=O)O)o2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid?
The InChIKey is GPJPYUFOKCCDKZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-12-10-27(6-7-28(12)17-5-2-14(9-24-17)20(21,22)23)11-13-8-25-26-18(13)15-3-4-16(31-15)19(29)30/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,25,26)(H,29,30)/t12-/m1/s1.
What are the key properties of 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid?
5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid has a molecular weight of 435.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylic acid is sourced from PubChem (CID 58486579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).