[(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C19H19BrN6O — CID 121413477

IUPAC[(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1C[C@@H](Nc2cc(Br)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C19H19BrN6O/c1-13-10-15(24-18-11-14(20)6-7-21-18)12-25(13)19(27)16-4-2-3-5-17(16)26-22-8-9-23-26/h2-9,11,13,15H,10,12H2,1H3,(H,21,24)/t13-,15-/m1/s1
InChIKeyHQDIRLDLZAAKOT-UKRRQHHQSA-N
MW427.31 g/mol
LogP3.14
Rot. Bonds4

About [(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121413477) has the molecular formula C19H19BrN6O and a molecular weight of 427.31 g/mol. Its IUPAC name is [(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121413477
Molecular FormulaC19H19BrN6O
Molecular Weight427.31 g/mol
Exact Mass426.08
IUPAC Name[(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1C[C@@H](Nc2cc(Br)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C19H19BrN6O/c1-13-10-15(24-18-11-14(20)6-7-21-18)12-25(13)19(27)16-4-2-3-5-17(16)26-22-8-9-23-26/h2-9,11,13,15H,10,12H2,1H3,(H,21,24)/t13-,15-/m1/s1
InChIKeyHQDIRLDLZAAKOT-UKRRQHHQSA-N
XLogP3.14
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121413477) is [(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1C[C@@H](Nc2cc(Br)ccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HQDIRLDLZAAKOT-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H19BrN6O/c1-13-10-15(24-18-11-14(20)6-7-21-18)12-25(13)19(27)16-4-2-3-5-17(16)26-22-8-9-23-26/h2-9,11,13,15H,10,12H2,1H3,(H,21,24)/t13-,15-/m1/s1.
What are the key properties of [(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 427.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[(4-bromo-2-pyridinyl)amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121413477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).