7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O5 — CID 118745623

IUPAC7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cccc1CN1CCC2(CC1)CC(Oc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O.2C2HF3O2/c1-21-9-3-4-16(21)15-22-10-6-19(7-11-22)12-18(13-19)23-17-5-2-8-20-14-17;2*3-2(4,5)1(6)7/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3;2*(H,6,7)
InChIKeyOFFOYZZFCPRKSY-UHFFFAOYSA-N
MW539.47 g/mol
LogP4.51
Rot. Bonds4

About 7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745623) has the molecular formula C23H27F6N3O5 and a molecular weight of 539.47 g/mol. Its IUPAC name is 7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745623
Molecular FormulaC23H27F6N3O5
Molecular Weight539.47 g/mol
Exact Mass539.19
IUPAC Name7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cccc1CN1CCC2(CC1)CC(Oc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O.2C2HF3O2/c1-21-9-3-4-16(21)15-22-10-6-19(7-11-22)12-18(13-19)23-17-5-2-8-20-14-17;2*3-2(4,5)1(6)7/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3;2*(H,6,7)
InChIKeyOFFOYZZFCPRKSY-UHFFFAOYSA-N
XLogP4.51
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 118745623) is 7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is Cn1cccc1CN1CCC2(CC1)CC(Oc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OFFOYZZFCPRKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.2C2HF3O2/c1-21-9-3-4-16(21)15-22-10-6-19(7-11-22)12-18(13-19)23-17-5-2-8-20-14-17;2*3-2(4,5)1(6)7/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3;2*(H,6,7).
What are the key properties of 7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yloxy-7-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).