(2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide

C16H22BrIN4O — CID 170083500

IUPAC(2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide
SMILESCN(C)C[C@H]1C[C@@H](C(=O)Nc2nc(Br)ccc2C2CC2)N[C@@H]1I
InChIInChI=1S/C16H22BrIN4O/c1-22(2)8-10-7-12(19-14(10)18)16(23)21-15-11(9-3-4-9)5-6-13(17)20-15/h5-6,9-10,12,14,19H,3-4,7-8H2,1-2H3,(H,20,21,23)/t10-,12+,14+/m1/s1
InChIKeyFMBLEUNTMNNIDM-OSMZGAPFSA-N
MW493.19 g/mol
LogP2.96
Rot. Bonds5

About (2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide

(2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide (PubChem CID 170083500) has the molecular formula C16H22BrIN4O and a molecular weight of 493.19 g/mol. Its IUPAC name is (2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide
PubChem CID170083500
Molecular FormulaC16H22BrIN4O
Molecular Weight493.19 g/mol
Exact Mass492.00
IUPAC Name(2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide
SMILESCN(C)C[C@H]1C[C@@H](C(=O)Nc2nc(Br)ccc2C2CC2)N[C@@H]1I
InChIInChI=1S/C16H22BrIN4O/c1-22(2)8-10-7-12(19-14(10)18)16(23)21-15-11(9-3-4-9)5-6-13(17)20-15/h5-6,9-10,12,14,19H,3-4,7-8H2,1-2H3,(H,20,21,23)/t10-,12+,14+/m1/s1
InChIKeyFMBLEUNTMNNIDM-OSMZGAPFSA-N
XLogP2.96
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.19
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide (CID 170083500) is (2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide is CN(C)C[C@H]1C[C@@H](C(=O)Nc2nc(Br)ccc2C2CC2)N[C@@H]1I.
What is the InChIKey of (2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide?
The InChIKey is FMBLEUNTMNNIDM-OSMZGAPFSA-N. The full InChI is InChI=1S/C16H22BrIN4O/c1-22(2)8-10-7-12(19-14(10)18)16(23)21-15-11(9-3-4-9)5-6-13(17)20-15/h5-6,9-10,12,14,19H,3-4,7-8H2,1-2H3,(H,20,21,23)/t10-,12+,14+/m1/s1.
What are the key properties of (2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide?
(2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide has a molecular weight of 493.19 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-iodopyrrolidine-2-carboxamide is sourced from PubChem (CID 170083500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).