6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C20H22F3N5O3 — CID 146473362

IUPAC6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(N2CCC3(CCC3)CC2)c2cc(CN)ncc2[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O.C2HF3O2/c19-9-12-8-13-15(11-21-12)22-17(24)14(10-20)16(13)23-6-4-18(5-7-23)2-1-3-18;3-2(4,5)1(6)7/h8,11H,1-7,9,19H2,(H,22,24);(H,6,7)
InChIKeyWAHLFSYPVDWWCN-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.66
Rot. Bonds2

About 6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 146473362) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID146473362
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(N2CCC3(CCC3)CC2)c2cc(CN)ncc2[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O.C2HF3O2/c19-9-12-8-13-15(11-21-12)22-17(24)14(10-20)16(13)23-6-4-18(5-7-23)2-1-3-18;3-2(4,5)1(6)7/h8,11H,1-7,9,19H2,(H,22,24);(H,6,7)
InChIKeyWAHLFSYPVDWWCN-UHFFFAOYSA-N
XLogP2.66
TPSA136.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 146473362) is 6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1c(N2CCC3(CCC3)CC2)c2cc(CN)ncc2[nH]c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WAHLFSYPVDWWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.C2HF3O2/c19-9-12-8-13-15(11-21-12)22-17(24)14(10-20)16(13)23-6-4-18(5-7-23)2-1-3-18;3-2(4,5)1(6)7/h8,11H,1-7,9,19H2,(H,22,24);(H,6,7).
What are the key properties of 6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 437.42 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-(7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146473362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).