6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile

C26H29N5O — CID 153141644

IUPAC6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile
SMILESCc1ccc(-n2ccc(C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2ccc(C#N)cn2)c1
InChIInChI=1S/C26H29N5O/c1-18-6-10-25(31-14-12-20(3)29-31)23(15-18)26(32)30-13-4-5-19(2)24(30)11-9-22-8-7-21(16-27)17-28-22/h6-8,10,12,14-15,17,19,24H,4-5,9,11,13H2,1-3H3/t19-,24-/m1/s1
InChIKeyVYSWYSKWMYTVFV-NTKDMRAZSA-N
MW427.55 g/mol
LogP4.63
Rot. Bonds5

About 6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile

6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 153141644) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile
PubChem CID153141644
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile
SMILESCc1ccc(-n2ccc(C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2ccc(C#N)cn2)c1
InChIInChI=1S/C26H29N5O/c1-18-6-10-25(31-14-12-20(3)29-31)23(15-18)26(32)30-13-4-5-19(2)24(30)11-9-22-8-7-21(16-27)17-28-22/h6-8,10,12,14-15,17,19,24H,4-5,9,11,13H2,1-3H3/t19-,24-/m1/s1
InChIKeyVYSWYSKWMYTVFV-NTKDMRAZSA-N
XLogP4.63
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone
CID 159993375
[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 153262568
[5-methyl-2-(triazol-1-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147785003
[5-methyl-2-(4-methyltriazol-1-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147144518
4-methyl-2-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-1-carbonyl]benzonitrile
CID 149105366
[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,3S)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147393039
[5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 149117607
[(2R,3R)-3-methyl-2-[2-(5-methyl-2-pyridinyl)ethyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 148926189
[(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 158295451
[5-methyl-2-(1H-pyrazol-5-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 148575708
[5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123407128
[(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 149223940

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile (CID 153141644) is 6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile is Cc1ccc(-n2ccc(C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2ccc(C#N)cn2)c1.
What is the InChIKey of 6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile?
The InChIKey is VYSWYSKWMYTVFV-NTKDMRAZSA-N. The full InChI is InChI=1S/C26H29N5O/c1-18-6-10-25(31-14-12-20(3)29-31)23(15-18)26(32)30-13-4-5-19(2)24(30)11-9-22-8-7-21(16-27)17-28-22/h6-8,10,12,14-15,17,19,24H,4-5,9,11,13H2,1-3H3/t19-,24-/m1/s1.
What are the key properties of 6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile?
6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 427.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 153141644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).