1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N6O4 — CID 154889053

IUPAC1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1cc(CN2CCCN(c3ncccn3)CC2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6.2C2HF3O2/c1-14(2)16-12-15(21(3)20-16)13-22-8-5-9-23(11-10-22)17-18-6-4-7-19-17;2*3-2(4,5)1(6)7/h4,6-7,12,14H,5,8-11,13H2,1-3H3;2*(H,6,7)
InChIKeyORQWROYQHJBQIL-UHFFFAOYSA-N
MW542.48 g/mol
LogP3.31
Rot. Bonds4

About 1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889053) has the molecular formula C21H28F6N6O4 and a molecular weight of 542.48 g/mol. Its IUPAC name is 1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889053
Molecular FormulaC21H28F6N6O4
Molecular Weight542.48 g/mol
Exact Mass542.21
IUPAC Name1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1cc(CN2CCCN(c3ncccn3)CC2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6.2C2HF3O2/c1-14(2)16-12-15(21(3)20-16)13-22-8-5-9-23(11-10-22)17-18-6-4-7-19-17;2*3-2(4,5)1(6)7/h4,6-7,12,14H,5,8-11,13H2,1-3H3;2*(H,6,7)
InChIKeyORQWROYQHJBQIL-UHFFFAOYSA-N
XLogP3.31
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (CID 154889053) is 1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is CC(C)c1cc(CN2CCCN(c3ncccn3)CC2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ORQWROYQHJBQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.2C2HF3O2/c1-14(2)16-12-15(21(3)20-16)13-22-8-5-9-23(11-10-22)17-18-6-4-7-19-17;2*3-2(4,5)1(6)7/h4,6-7,12,14H,5,8-11,13H2,1-3H3;2*(H,6,7).
What are the key properties of 1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).