[(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H22FN5O — CID 71522361

IUPAC[(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(F)cn3)CC[C@H]2C)c1
InChIInChI=1S/C23H22FN5O/c1-16-3-10-22(29-26-11-12-27-29)21(13-16)23(30)28-15-18(5-4-17(28)2)6-8-20-9-7-19(24)14-25-20/h3,7,9-14,17-18H,4-5,15H2,1-2H3/t17-,18+/m1/s1
InChIKeyGDLACGKFMPNRBW-MSOLQXFVSA-N
MW403.46 g/mol
LogP3.40
Rot. Bonds2

About [(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 71522361) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is [(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID71522361
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name[(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(F)cn3)CC[C@H]2C)c1
InChIInChI=1S/C23H22FN5O/c1-16-3-10-22(29-26-11-12-27-29)21(13-16)23(30)28-15-18(5-4-17(28)2)6-8-20-9-7-19(24)14-25-20/h3,7,9-14,17-18H,4-5,15H2,1-2H3/t17-,18+/m1/s1
InChIKeyGDLACGKFMPNRBW-MSOLQXFVSA-N
XLogP3.40
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 71522361) is [(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(F)cn3)CC[C@H]2C)c1.
What is the InChIKey of [(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is GDLACGKFMPNRBW-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-16-3-10-22(29-26-11-12-27-29)21(13-16)23(30)28-15-18(5-4-17(28)2)6-8-20-9-7-19(24)14-25-20/h3,7,9-14,17-18H,4-5,15H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of [(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 403.46 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71522361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).