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

C20H20F3N5O3 — CID 58486560

IUPAC5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2cc(C(=O)O)co2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H20F3N5O3/c1-12-9-27(4-5-28(12)17-3-2-15(8-24-17)20(21,22)23)10-14-7-25-26-18(14)16-6-13(11-31-16)19(29)30/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H,25,26)(H,29,30)/t12-/m1/s1
InChIKeyIEZULTCNPPAYSN-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-3-carboxylic acid

5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-3-carboxylic acid (PubChem CID 58486560) 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-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-3-carboxylic acid
PubChem CID58486560
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-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2cc(C(=O)O)co2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H20F3N5O3/c1-12-9-27(4-5-28(12)17-3-2-15(8-24-17)20(21,22)23)10-14-7-25-26-18(14)16-6-13(11-31-16)19(29)30/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H,25,26)(H,29,30)/t12-/m1/s1
InChIKeyIEZULTCNPPAYSN-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-3-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-3-carboxylic acid (CID 58486560) is 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-3-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-3-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-3-carboxylic acid is C[C@@H]1CN(Cc2cn[nH]c2-c2cc(C(=O)O)co2)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-3-carboxylic acid?
The InChIKey is IEZULTCNPPAYSN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-12-9-27(4-5-28(12)17-3-2-15(8-24-17)20(21,22)23)10-14-7-25-26-18(14)16-6-13(11-31-16)19(29)30/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(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-3-carboxylic acid?
5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-3-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-3-carboxylic acid is sourced from PubChem (CID 58486560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).