5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile

C31H33FN6O3 — CID 163490487

IUPAC5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile
SMILESC=CCC(F)c1ccc(OC2CCN(c3ccc(-c4cc(OCC(C)(C)O)cc5ncc(C#N)n45)cn3)CC2)cn1
InChIInChI=1S/C31H33FN6O3/c1-4-5-26(32)27-8-7-24(19-34-27)41-23-10-12-37(13-11-23)29-9-6-21(17-35-29)28-14-25(40-20-31(2,3)39)15-30-36-18-22(16-33)38(28)30/h4,6-9,14-15,17-19,23,26,39H,1,5,10-13,20H2,2-3H3
InChIKeyCMEOIEPNRRDKCJ-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.45
Rot. Bonds10

About 5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile

5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile (PubChem CID 163490487) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile
PubChem CID163490487
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC Name5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile
SMILESC=CCC(F)c1ccc(OC2CCN(c3ccc(-c4cc(OCC(C)(C)O)cc5ncc(C#N)n45)cn3)CC2)cn1
InChIInChI=1S/C31H33FN6O3/c1-4-5-26(32)27-8-7-24(19-34-27)41-23-10-12-37(13-11-23)29-9-6-21(17-35-29)28-14-25(40-20-31(2,3)39)15-30-36-18-22(16-33)38(28)30/h4,6-9,14-15,17-19,23,26,39H,1,5,10-13,20H2,2-3H3
InChIKeyCMEOIEPNRRDKCJ-UHFFFAOYSA-N
XLogP5.45
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

Gdc-0425
CID 58266779
(4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]phenyl)imidazo[1,2-a]pyridine
CID 10479214
8-((4-Fluoropiperidin-4-yl)methoxy)-2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinoline
CID 25094493
(8-Benzyloxy-2-methyl-imidazo[1,2-a]pyridin-3-yl)-methanol
CID 9860166
7H-8,9-dihydropyrano[2,3c]imidazo[1,2-a]pyridine
CID 13338270
2-(7-(2-Methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)-8-(piperidin-4-yloxy)quinoline
CID 25097876
2-((2-(7-(2-Methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinolin-8-yloxy)methyl)morpholine
CID 25098159
2-[7-(2-Methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]-8-(piperidin-4-ylmethoxy)quinoline
CID 25098428
8-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinoline
CID 25098429
2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]-8-[(3S)-piperidin-3-yl]oxyquinoline
CID 25098430
4-[3-[6-(2-Methoxyethoxy)-3-pyridinyl]-2-methylimidazo[1,2-a]pyrazin-8-yl]morpholine
CID 53380383
8-((trans)-3-Fluoropiperidin-4-yloxy)-2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinoline
CID 59176329

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile (CID 163490487) is 5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile is C=CCC(F)c1ccc(OC2CCN(c3ccc(-c4cc(OCC(C)(C)O)cc5ncc(C#N)n45)cn3)CC2)cn1.
What is the InChIKey of 5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
The InChIKey is CMEOIEPNRRDKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-4-5-26(32)27-8-7-24(19-34-27)41-23-10-12-37(13-11-23)29-9-6-21(17-35-29)28-14-25(40-20-31(2,3)39)15-30-36-18-22(16-33)38(28)30/h4,6-9,14-15,17-19,23,26,39H,1,5,10-13,20H2,2-3H3.
What are the key properties of 5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile has a molecular weight of 556.64 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[[6-(1-fluorobut-3-enyl)-3-pyridinyl]oxy]piperidin-1-yl]-3-pyridinyl]-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile is sourced from PubChem (CID 163490487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).