5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile

C26H28FN5O3 — CID 44529420

IUPAC5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
SMILESCOc1nc2c(CCN3CC[C@H](NCc4cc(C#N)c5c(c4)CCO5)[C@H](O)C3)ccnc2cc1F
InChIInChI=1S/C26H28FN5O3/c1-34-26-20(27)12-22-24(31-26)17(2-6-29-22)3-7-32-8-4-21(23(33)15-32)30-14-16-10-18-5-9-35-25(18)19(11-16)13-28/h2,6,10-12,21,23,30,33H,3-5,7-9,14-15H2,1H3/t21-,23+/m0/s1
InChIKeyJXJGYIRCWINEBP-JTHBVZDNSA-N
MW477.54 g/mol
LogP2.35
Rot. Bonds7

About 5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile

5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile (PubChem CID 44529420) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile.

Molecular Properties

Compound Name5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
PubChem CID44529420
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
SMILESCOc1nc2c(CCN3CC[C@H](NCc4cc(C#N)c5c(c4)CCO5)[C@H](O)C3)ccnc2cc1F
InChIInChI=1S/C26H28FN5O3/c1-34-26-20(27)12-22-24(31-26)17(2-6-29-22)3-7-32-8-4-21(23(33)15-32)30-14-16-10-18-5-9-35-25(18)19(11-16)13-28/h2,6,10-12,21,23,30,33H,3-5,7-9,14-15H2,1H3/t21-,23+/m0/s1
InChIKeyJXJGYIRCWINEBP-JTHBVZDNSA-N
XLogP2.35
TPSA103.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile?
The IUPAC name of 5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile (CID 44529420) is 5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile.
What is the SMILES notation for 5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile?
The canonical SMILES for 5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile is COc1nc2c(CCN3CC[C@H](NCc4cc(C#N)c5c(c4)CCO5)[C@H](O)C3)ccnc2cc1F.
What is the InChIKey of 5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile?
The InChIKey is JXJGYIRCWINEBP-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-34-26-20(27)12-22-24(31-26)17(2-6-29-22)3-7-32-8-4-21(23(33)15-32)30-14-16-10-18-5-9-35-25(18)19(11-16)13-28/h2,6,10-12,21,23,30,33H,3-5,7-9,14-15H2,1H3/t21-,23+/m0/s1.
What are the key properties of 5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile?
5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile has a molecular weight of 477.54 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile is sourced from PubChem (CID 44529420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).