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

C21H22F3N5O3 — CID 58486589

IUPACmethyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)o1
InChIInChI=1S/C21H22F3N5O3/c1-13-11-28(7-8-29(13)18-6-3-15(10-25-18)21(22,23)24)12-14-9-26-27-19(14)16-4-5-17(32-16)20(30)31-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,26,27)/t13-/m1/s1
InChIKeyDWSOSNROILWVRA-CYBMUJFWSA-N
MW449.43 g/mol
LogP3.58
Rot. Bonds5

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

methyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate (PubChem CID 58486589) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate
PubChem CID58486589
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Namemethyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)o1
InChIInChI=1S/C21H22F3N5O3/c1-13-11-28(7-8-29(13)18-6-3-15(10-25-18)21(22,23)24)12-14-9-26-27-19(14)16-4-5-17(32-16)20(30)31-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,26,27)/t13-/m1/s1
InChIKeyDWSOSNROILWVRA-CYBMUJFWSA-N
XLogP3.58
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate?
The IUPAC name of methyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate (CID 58486589) is methyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate is COC(=O)c1ccc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)o1.
What is the InChIKey of methyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate?
The InChIKey is DWSOSNROILWVRA-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-13-11-28(7-8-29(13)18-6-3-15(10-25-18)21(22,23)24)12-14-9-26-27-19(14)16-4-5-17(32-16)20(30)31-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,26,27)/t13-/m1/s1.
What are the key properties of methyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate?
methyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]furan-2-carboxylate is sourced from PubChem (CID 58486589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).