4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile

C32H34FN5O2 — CID 118649691

IUPAC4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile
SMILESCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3ccc(CN4CCOCC4)cc3F)n3ccnc23)C1
InChIInChI=1S/C32H34FN5O2/c1-36-11-2-3-25(20-36)22-40-30-18-28(26-7-4-23(19-34)5-8-26)31(38-12-10-35-32(30)38)27-9-6-24(17-29(27)33)21-37-13-15-39-16-14-37/h4-10,12,17-18,25H,2-3,11,13-16,20-22H2,1H3/t25-/m1/s1
InChIKeyCKLUPJMPKHTZSR-RUZDIDTESA-N
MW539.66 g/mol
LogP5.23
Rot. Bonds7

About 4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile

4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile (PubChem CID 118649691) has the molecular formula C32H34FN5O2 and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile
PubChem CID118649691
Molecular FormulaC32H34FN5O2
Molecular Weight539.66 g/mol
Exact Mass539.27
IUPAC Name4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile
SMILESCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3ccc(CN4CCOCC4)cc3F)n3ccnc23)C1
InChIInChI=1S/C32H34FN5O2/c1-36-11-2-3-25(20-36)22-40-30-18-28(26-7-4-23(19-34)5-8-26)31(38-12-10-35-32(30)38)27-9-6-24(17-29(27)33)21-37-13-15-39-16-14-37/h4-10,12,17-18,25H,2-3,11,13-16,20-22H2,1H3/t25-/m1/s1
InChIKeyCKLUPJMPKHTZSR-RUZDIDTESA-N
XLogP5.23
TPSA66.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile (CID 118649691) is 4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile is CN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3ccc(CN4CCOCC4)cc3F)n3ccnc23)C1.
What is the InChIKey of 4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
The InChIKey is CKLUPJMPKHTZSR-RUZDIDTESA-N. The full InChI is InChI=1S/C32H34FN5O2/c1-36-11-2-3-25(20-36)22-40-30-18-28(26-7-4-23(19-34)5-8-26)31(38-12-10-35-32(30)38)27-9-6-24(17-29(27)33)21-37-13-15-39-16-14-37/h4-10,12,17-18,25H,2-3,11,13-16,20-22H2,1H3/t25-/m1/s1.
What are the key properties of 4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile has a molecular weight of 539.66 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118649691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).