2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

C22H20FN5O2S — CID 74222581

IUPAC2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cc(F)cnc2-c2nccs2)C1
InChIInChI=1S/C22H20FN5O2S/c1-13-3-4-17(30-20-14(2)15(10-24)5-6-25-20)12-28(13)22(29)18-9-16(23)11-27-19(18)21-26-7-8-31-21/h5-9,11,13,17H,3-4,12H2,1-2H3/t13-,17-/m1/s1
InChIKeyVEEQAPLZSRNWFQ-CXAGYDPISA-N
MW437.50 g/mol
LogP3.99
Rot. Bonds4

About 2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74222581) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74222581
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cc(F)cnc2-c2nccs2)C1
InChIInChI=1S/C22H20FN5O2S/c1-13-3-4-17(30-20-14(2)15(10-24)5-6-25-20)12-28(13)22(29)18-9-16(23)11-27-19(18)21-26-7-8-31-21/h5-9,11,13,17H,3-4,12H2,1-2H3/t13-,17-/m1/s1
InChIKeyVEEQAPLZSRNWFQ-CXAGYDPISA-N
XLogP3.99
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 74221903
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CID 74222405
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CID 74222489
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CID 74222491
US9546152, example 34
CID 74222580
US9546152, example 25
CID 74222488
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CID 74222667
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CID 137535433
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CID 74222577
US9546152, example 32
CID 74222578

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74222581) is 2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cc(F)cnc2-c2nccs2)C1.
What is the InChIKey of 2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is VEEQAPLZSRNWFQ-CXAGYDPISA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-13-3-4-17(30-20-14(2)15(10-24)5-6-25-20)12-28(13)22(29)18-9-16(23)11-27-19(18)21-26-7-8-31-21/h5-9,11,13,17H,3-4,12H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 437.50 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[5-fluoro-2-(1,3-thiazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74222581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).