1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

C23H30F6N6O4 — CID 171696493

IUPAC1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6.2C2HF3O2/c1-22-9-10-25-17(16-11-21-23(2)14-16)12-20-18(25)19(22)5-7-24(8-6-19)13-15-3-4-15;2*3-2(4,5)1(6)7/h11-12,14-15H,3-10,13H2,1-2H3;2*(H,6,7)
InChIKeyBRJACOSEICERID-UHFFFAOYSA-N
MW568.52 g/mol
LogP3.20
Rot. Bonds3

About 1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696493) has the molecular formula C23H30F6N6O4 and a molecular weight of 568.52 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
PubChem CID171696493
Molecular FormulaC23H30F6N6O4
Molecular Weight568.52 g/mol
Exact Mass568.22
IUPAC Name1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6.2C2HF3O2/c1-22-9-10-25-17(16-11-21-23(2)14-16)12-20-18(25)19(22)5-7-24(8-6-19)13-15-3-4-15;2*3-2(4,5)1(6)7/h11-12,14-15H,3-10,13H2,1-2H3;2*(H,6,7)
InChIKeyBRJACOSEICERID-UHFFFAOYSA-N
XLogP3.20
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (CID 171696493) is 1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is CN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BRJACOSEICERID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6.2C2HF3O2/c1-22-9-10-25-17(16-11-21-23(2)14-16)12-20-18(25)19(22)5-7-24(8-6-19)13-15-3-4-15;2*3-2(4,5)1(6)7/h11-12,14-15H,3-10,13H2,1-2H3;2*(H,6,7).
What are the key properties of 1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.52 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).