(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

C25H33FN4O3 — CID 135010007

IUPAC(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(C)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C25H33FN4O3/c1-3-4-11-20(17-29(2)33-18-19-9-6-5-7-10-19)25(32)30-15-8-12-22(30)24(31)28-23-14-13-21(26)16-27-23/h5-7,9-10,13-14,16,20,22H,3-4,8,11-12,15,17-18H2,1-2H3,(H,27,28,31)/t20-,22+/m1/s1
InChIKeyVOVYYOJZUJTHNB-IRLDBZIGSA-N
MW456.56 g/mol
LogP4.02
Rot. Bonds11

About (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 135010007) has the molecular formula C25H33FN4O3 and a molecular weight of 456.56 g/mol. Its IUPAC name is (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID135010007
Molecular FormulaC25H33FN4O3
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC Name(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(C)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C25H33FN4O3/c1-3-4-11-20(17-29(2)33-18-19-9-6-5-7-10-19)25(32)30-15-8-12-22(30)24(31)28-23-14-13-21(26)16-27-23/h5-7,9-10,13-14,16,20,22H,3-4,8,11-12,15,17-18H2,1-2H3,(H,27,28,31)/t20-,22+/m1/s1
InChIKeyVOVYYOJZUJTHNB-IRLDBZIGSA-N
XLogP4.02
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

example 131 [WO2009133348]
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CID 50902239
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (CID 135010007) is (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is CCCC[C@H](CN(C)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)cn1.
What is the InChIKey of (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VOVYYOJZUJTHNB-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H33FN4O3/c1-3-4-11-20(17-29(2)33-18-19-9-6-5-7-10-19)25(32)30-15-8-12-22(30)24(31)28-23-14-13-21(26)16-27-23/h5-7,9-10,13-14,16,20,22H,3-4,8,11-12,15,17-18H2,1-2H3,(H,27,28,31)/t20-,22+/m1/s1.
What are the key properties of (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 456.56 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135010007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).