(1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid

C19H23F3N6O4 — CID 155844338

IUPAC(1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CCOCC2c2nccc(N3CCCC3)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-21-9-5-13(20-21)17(24)23-10-11-25-12-14(23)16-18-6-4-15(19-16)22-7-2-3-8-22;3-2(4,5)1(6)7/h4-6,9,14H,2-3,7-8,10-12H2,1H3;(H,6,7)
InChIKeyWAHBRBXWHADVGB-UHFFFAOYSA-N
MW456.43 g/mol
LogP1.66
Rot. Bonds3

About (1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid

(1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155844338) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155844338
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name(1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CCOCC2c2nccc(N3CCCC3)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-21-9-5-13(20-21)17(24)23-10-11-25-12-14(23)16-18-6-4-15(19-16)22-7-2-3-8-22;3-2(4,5)1(6)7/h4-6,9,14H,2-3,7-8,10-12H2,1H3;(H,6,7)
InChIKeyWAHBRBXWHADVGB-UHFFFAOYSA-N
XLogP1.66
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 155844338) is (1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid is Cn1ccc(C(=O)N2CCOCC2c2nccc(N3CCCC3)n2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WAHBRBXWHADVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.C2HF3O2/c1-21-9-5-13(20-21)17(24)23-10-11-25-12-14(23)16-18-6-4-15(19-16)22-7-2-3-8-22;3-2(4,5)1(6)7/h4-6,9,14H,2-3,7-8,10-12H2,1H3;(H,6,7).
What are the key properties of (1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid?
(1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.43 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).