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

C20H21BrN6O — CID 86271405

IUPAC[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Nc2ccc(Br)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H21BrN6O/c1-14-17(25-19-9-8-15(21)13-22-19)6-4-12-26(14)20(28)16-5-2-3-7-18(16)27-23-10-11-24-27/h2-3,5,7-11,13-14,17H,4,6,12H2,1H3,(H,22,25)/t14-,17+/m0/s1
InChIKeyPYUYCSLCNNECGP-WMLDXEAASA-N
MW441.33 g/mol
LogP3.53
Rot. Bonds4

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

[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 86271405) has the molecular formula C20H21BrN6O and a molecular weight of 441.33 g/mol. Its IUPAC name is [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID86271405
Molecular FormulaC20H21BrN6O
Molecular Weight441.33 g/mol
Exact Mass440.10
IUPAC Name[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Nc2ccc(Br)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H21BrN6O/c1-14-17(25-19-9-8-15(21)13-22-19)6-4-12-26(14)20(28)16-5-2-3-7-18(16)27-23-10-11-24-27/h2-3,5,7-11,13-14,17H,4,6,12H2,1H3,(H,22,25)/t14-,17+/m0/s1
InChIKeyPYUYCSLCNNECGP-WMLDXEAASA-N
XLogP3.53
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 86271405) is [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@H]1[C@H](Nc2ccc(Br)cn2)CCCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is PYUYCSLCNNECGP-WMLDXEAASA-N. The full InChI is InChI=1S/C20H21BrN6O/c1-14-17(25-19-9-8-15(21)13-22-19)6-4-12-26(14)20(28)16-5-2-3-7-18(16)27-23-10-11-24-27/h2-3,5,7-11,13-14,17H,4,6,12H2,1H3,(H,22,25)/t14-,17+/m0/s1.
What are the key properties of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 441.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86271405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).