(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C16H24F3N5O4 — CID 155832999

IUPAC(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2C(N)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O2.C2HF3O2/c1-17-10-11(9-16-17)8-13-12(2-3-19(13)14(15)20)18-4-6-21-7-5-18;3-2(4,5)1(6)7/h9-10,12-13H,2-8H2,1H3,(H2,15,20);(H,6,7)/t12-,13+;/m1./s1
InChIKeyPWRJGTVVJLOHTK-KZCZEQIWSA-N
MW407.39 g/mol
LogP0.45
Rot. Bonds3

About (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155832999) has the molecular formula C16H24F3N5O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155832999
Molecular FormulaC16H24F3N5O4
Molecular Weight407.39 g/mol
Exact Mass407.18
IUPAC Name(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2C(N)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O2.C2HF3O2/c1-17-10-11(9-16-17)8-13-12(2-3-19(13)14(15)20)18-4-6-21-7-5-18;3-2(4,5)1(6)7/h9-10,12-13H,2-8H2,1H3,(H2,15,20);(H,6,7)/t12-,13+;/m1./s1
InChIKeyPWRJGTVVJLOHTK-KZCZEQIWSA-N
XLogP0.45
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155832999) is (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2C(N)=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PWRJGTVVJLOHTK-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H23N5O2.C2HF3O2/c1-17-10-11(9-16-17)8-13-12(2-3-19(13)14(15)20)18-4-6-21-7-5-18;3-2(4,5)1(6)7/h9-10,12-13H,2-8H2,1H3,(H2,15,20);(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 407.39 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).