3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile

C21H22N6O2S — CID 74222752

IUPAC3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cn(C)nc2-c2nccs2)C1
InChIInChI=1S/C21H22N6O2S/c1-13-4-5-16(29-19-14(2)15(10-22)6-7-23-19)11-27(13)21(28)17-12-26(3)25-18(17)20-24-8-9-30-20/h6-9,12-13,16H,4-5,11H2,1-3H3/t13-,16-/m1/s1
InChIKeyDVUXIVIJYPWXJJ-CZUORRHYSA-N
MW422.51 g/mol
LogP3.19
Rot. Bonds4

About 3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile

3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 74222752) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID74222752
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cn(C)nc2-c2nccs2)C1
InChIInChI=1S/C21H22N6O2S/c1-13-4-5-16(29-19-14(2)15(10-22)6-7-23-19)11-27(13)21(28)17-12-26(3)25-18(17)20-24-8-9-30-20/h6-9,12-13,16H,4-5,11H2,1-3H3/t13-,16-/m1/s1
InChIKeyDVUXIVIJYPWXJJ-CZUORRHYSA-N
XLogP3.19
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 74222752) is 3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cn(C)nc2-c2nccs2)C1.
What is the InChIKey of 3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is DVUXIVIJYPWXJJ-CZUORRHYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-13-4-5-16(29-19-14(2)15(10-22)6-7-23-19)11-27(13)21(28)17-12-26(3)25-18(17)20-24-8-9-30-20/h6-9,12-13,16H,4-5,11H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of 3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 422.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3R,6R)-6-methyl-1-[1-methyl-3-(1,3-thiazol-2-yl)pyrazole-4-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 74222752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).