5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile

C26H30FN5O — CID 166629073

IUPAC5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIInChI=1S/C26H30FN5O/c1-16(2)20-12-23(21(27)11-18(20)14-28)31-25-13-22-17(15-29-25)5-6-24(30-22)26(3,33)19-7-9-32(4)10-8-19/h5-6,11-13,15-16,19,33H,7-10H2,1-4H3,(H,29,31)/t26-/m1/s1
InChIKeyMOXBYMQBYZTOJA-AREMUKBSSA-N
MW447.56 g/mol
LogP5.06
Rot. Bonds5

About 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile

5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile (PubChem CID 166629073) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile
PubChem CID166629073
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIInChI=1S/C26H30FN5O/c1-16(2)20-12-23(21(27)11-18(20)14-28)31-25-13-22-17(15-29-25)5-6-24(30-22)26(3,33)19-7-9-32(4)10-8-19/h5-6,11-13,15-16,19,33H,7-10H2,1-4H3,(H,29,31)/t26-/m1/s1
InChIKeyMOXBYMQBYZTOJA-AREMUKBSSA-N
XLogP5.06
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile?
The IUPAC name of 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile (CID 166629073) is 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile?
The canonical SMILES for 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile is CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile?
The InChIKey is MOXBYMQBYZTOJA-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-16(2)20-12-23(21(27)11-18(20)14-28)31-25-13-22-17(15-29-25)5-6-24(30-22)26(3,33)19-7-9-32(4)10-8-19/h5-6,11-13,15-16,19,33H,7-10H2,1-4H3,(H,29,31)/t26-/m1/s1.
What are the key properties of 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile?
5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile has a molecular weight of 447.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 166629073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).