(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O5 — CID 155839557

IUPAC(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@]3(CCC[C@@H](CN4CCCC4)O3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.2C2HF3O2/c1-20-12-16(11-19-20)13-22-10-7-18(15-22)6-4-5-17(23-18)14-21-8-2-3-9-21;2*3-2(4,5)1(6)7/h11-12,17H,2-10,13-15H2,1H3;2*(H,6,7)/t17-,18+;;/m0../s1
InChIKeyTZOSFFKRUDWITK-OAMYOWMRSA-N
MW546.51 g/mol
LogP3.30
Rot. Bonds4

About (5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839557) has the molecular formula C22H32F6N4O5 and a molecular weight of 546.51 g/mol. Its IUPAC name is (5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839557
Molecular FormulaC22H32F6N4O5
Molecular Weight546.51 g/mol
Exact Mass546.23
IUPAC Name(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@]3(CCC[C@@H](CN4CCCC4)O3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O.2C2HF3O2/c1-20-12-16(11-19-20)13-22-10-7-18(15-22)6-4-5-17(23-18)14-21-8-2-3-9-21;2*3-2(4,5)1(6)7/h11-12,17H,2-10,13-15H2,1H3;2*(H,6,7)/t17-,18+;;/m0../s1
InChIKeyTZOSFFKRUDWITK-OAMYOWMRSA-N
XLogP3.30
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155839557) is (5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC[C@]3(CCC[C@@H](CN4CCCC4)O3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TZOSFFKRUDWITK-OAMYOWMRSA-N. The full InChI is InChI=1S/C18H30N4O.2C2HF3O2/c1-20-12-16(11-19-20)13-22-10-7-18(15-22)6-4-5-17(23-18)14-21-8-2-3-9-21;2*3-2(4,5)1(6)7/h11-12,17H,2-10,13-15H2,1H3;2*(H,6,7)/t17-,18+;;/m0../s1.
What are the key properties of (5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.51 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).