5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile

C24H27FN6O2 — CID 90644111

IUPAC5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile
SMILESCOc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4cnc(C)c(C#N)c4)[C@@H](F)C3)c2c1
InChIInChI=1S/C24H27FN6O2/c1-16-18(11-26)9-17(12-27-16)13-28-21-5-6-30(15-20(21)25)7-8-31-23-10-19(33-2)14-29-22(23)3-4-24(31)32/h3-4,9-10,12,14,20-21,28H,5-8,13,15H2,1-2H3/t20-,21+/m0/s1
InChIKeyJPVZGUIKEVQAFO-LEWJYISDSA-N
MW450.52 g/mol
LogP2.18
Rot. Bonds7

About 5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile

5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile (PubChem CID 90644111) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile
PubChem CID90644111
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile
SMILESCOc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4cnc(C)c(C#N)c4)[C@@H](F)C3)c2c1
InChIInChI=1S/C24H27FN6O2/c1-16-18(11-26)9-17(12-27-16)13-28-21-5-6-30(15-20(21)25)7-8-31-23-10-19(33-2)14-29-22(23)3-4-24(31)32/h3-4,9-10,12,14,20-21,28H,5-8,13,15H2,1-2H3/t20-,21+/m0/s1
InChIKeyJPVZGUIKEVQAFO-LEWJYISDSA-N
XLogP2.18
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile (CID 90644111) is 5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile is COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4cnc(C)c(C#N)c4)[C@@H](F)C3)c2c1.
What is the InChIKey of 5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile?
The InChIKey is JPVZGUIKEVQAFO-LEWJYISDSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-16-18(11-26)9-17(12-27-16)13-28-21-5-6-30(15-20(21)25)7-8-31-23-10-19(33-2)14-29-22(23)3-4-24(31)32/h3-4,9-10,12,14,20-21,28H,5-8,13,15H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile?
5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile has a molecular weight of 450.52 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3S,4R)-3-fluoro-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 90644111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).