7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O5 — CID 155829889

IUPAC7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCN3CC(OCC4CC4)CC3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-18-8-14(7-17-18)9-19-4-5-20-11-16(6-15(20)10-19)21-12-13-2-3-13;2*3-2(4,5)1(6)7/h7-8,13,15-16H,2-6,9-12H2,1H3;2*(H,6,7)
InChIKeyCBOIQCQWIXLWFJ-UHFFFAOYSA-N
MW518.46 g/mol
LogP2.37
Rot. Bonds5

About 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829889) has the molecular formula C20H28F6N4O5 and a molecular weight of 518.46 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829889
Molecular FormulaC20H28F6N4O5
Molecular Weight518.46 g/mol
Exact Mass518.20
IUPAC Name7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCN3CC(OCC4CC4)CC3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-18-8-14(7-17-18)9-19-4-5-20-11-16(6-15(20)10-19)21-12-13-2-3-13;2*3-2(4,5)1(6)7/h7-8,13,15-16H,2-6,9-12H2,1H3;2*(H,6,7)
InChIKeyCBOIQCQWIXLWFJ-UHFFFAOYSA-N
XLogP2.37
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155829889) is 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCN3CC(OCC4CC4)CC3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CBOIQCQWIXLWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.2C2HF3O2/c1-18-8-14(7-17-18)9-19-4-5-20-11-16(6-15(20)10-19)21-12-13-2-3-13;2*3-2(4,5)1(6)7/h7-8,13,15-16H,2-6,9-12H2,1H3;2*(H,6,7).
What are the key properties of 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).