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

C19H25F3N6O3 — CID 171697000

IUPAC4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCOCC2c2nccc(N3CCCC3)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-11-14(10-19-21)12-23-8-9-24-13-15(23)17-18-5-4-16(20-17)22-6-2-3-7-22;3-2(4,5)1(6)7/h4-5,10-11,15H,2-3,6-9,12-13H2,1H3;(H,6,7)
InChIKeyLHDXGJLRYVALIS-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.02
Rot. Bonds4

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

4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid (PubChem CID 171697000) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid
PubChem CID171697000
Molecular FormulaC19H25F3N6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Name4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCOCC2c2nccc(N3CCCC3)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-21-11-14(10-19-21)12-23-8-9-24-13-15(23)17-18-5-4-16(20-17)22-6-2-3-7-22;3-2(4,5)1(6)7/h4-5,10-11,15H,2-3,6-9,12-13H2,1H3;(H,6,7)
InChIKeyLHDXGJLRYVALIS-UHFFFAOYSA-N
XLogP2.02
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid (CID 171697000) is 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCOCC2c2nccc(N3CCCC3)n2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is LHDXGJLRYVALIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.C2HF3O2/c1-21-11-14(10-19-21)12-23-8-9-24-13-15(23)17-18-5-4-16(20-17)22-6-2-3-7-22;3-2(4,5)1(6)7/h4-5,10-11,15H,2-3,6-9,12-13H2,1H3;(H,6,7).
What are the key properties of 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid?
4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).