[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H24F2N6O — CID 129025533

IUPAC[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)C2CNc2ncc(F)cc2F)c1
InChIInChI=1S/C22H24F2N6O/c1-14-5-6-19(30-27-7-8-28-30)17(10-14)22(31)29-9-3-4-15(2)20(29)13-26-21-18(24)11-16(23)12-25-21/h5-8,10-12,15,20H,3-4,9,13H2,1-2H3,(H,25,26)/t15-,20?/m1/s1
InChIKeyMWUQVNQYLMESNL-IWPPFLRJSA-N
MW426.47 g/mol
LogP3.60
Rot. Bonds5

About [(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 129025533) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is [(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID129025533
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)C2CNc2ncc(F)cc2F)c1
InChIInChI=1S/C22H24F2N6O/c1-14-5-6-19(30-27-7-8-28-30)17(10-14)22(31)29-9-3-4-15(2)20(29)13-26-21-18(24)11-16(23)12-25-21/h5-8,10-12,15,20H,3-4,9,13H2,1-2H3,(H,25,26)/t15-,20?/m1/s1
InChIKeyMWUQVNQYLMESNL-IWPPFLRJSA-N
XLogP3.60
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 129025533) is [(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)C2CNc2ncc(F)cc2F)c1.
What is the InChIKey of [(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is MWUQVNQYLMESNL-IWPPFLRJSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-14-5-6-19(30-27-7-8-28-30)17(10-14)22(31)29-9-3-4-15(2)20(29)13-26-21-18(24)11-16(23)12-25-21/h5-8,10-12,15,20H,3-4,9,13H2,1-2H3,(H,25,26)/t15-,20?/m1/s1.
What are the key properties of [(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 426.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 129025533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).