N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine

C17H22FN5O — CID 134076718

IUPACN-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1cc(CN2CCC3(CC(Nc4ncccc4F)CO3)C2)cn1
InChIInChI=1S/C17H22FN5O/c1-22-9-13(8-20-22)10-23-6-4-17(12-23)7-14(11-24-17)21-16-15(18)3-2-5-19-16/h2-3,5,8-9,14H,4,6-7,10-12H2,1H3,(H,19,21)
InChIKeyBGHMIFZKOFXKHH-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.80
Rot. Bonds4

About N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine

N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 134076718) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound NameN-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID134076718
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC NameN-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1cc(CN2CCC3(CC(Nc4ncccc4F)CO3)C2)cn1
InChIInChI=1S/C17H22FN5O/c1-22-9-13(8-20-22)10-23-6-4-17(12-23)7-14(11-24-17)21-16-15(18)3-2-5-19-16/h2-3,5,8-9,14H,4,6-7,10-12H2,1H3,(H,19,21)
InChIKeyBGHMIFZKOFXKHH-UHFFFAOYSA-N
XLogP1.80
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 134076718) is N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is Cn1cc(CN2CCC3(CC(Nc4ncccc4F)CO3)C2)cn1.
What is the InChIKey of N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is BGHMIFZKOFXKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-22-9-13(8-20-22)10-23-6-4-17(12-23)7-14(11-24-17)21-16-15(18)3-2-5-19-16/h2-3,5,8-9,14H,4,6-7,10-12H2,1H3,(H,19,21).
What are the key properties of N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 331.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-pyridinyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 134076718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).