2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide

C20H24ClF2N3O2 — CID 66638851

IUPAC2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cccnc1C[C@H](O)[C@H](N)Cc1cc(F)c(Cl)cc1F
InChIInChI=1S/C20H24ClF2N3O2/c1-20(2,3)26-19(28)12-5-4-6-25-17(12)10-18(27)16(24)8-11-7-15(23)13(21)9-14(11)22/h4-7,9,16,18,27H,8,10,24H2,1-3H3,(H,26,28)/t16-,18+/m1/s1
InChIKeyWJMDFNDGXHYKJR-AEFFLSMTSA-N
MW411.88 g/mol
LogP3.01
Rot. Bonds6

About 2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide

2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide (PubChem CID 66638851) has the molecular formula C20H24ClF2N3O2 and a molecular weight of 411.88 g/mol. Its IUPAC name is 2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
PubChem CID66638851
Molecular FormulaC20H24ClF2N3O2
Molecular Weight411.88 g/mol
Exact Mass411.15
IUPAC Name2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cccnc1C[C@H](O)[C@H](N)Cc1cc(F)c(Cl)cc1F
InChIInChI=1S/C20H24ClF2N3O2/c1-20(2,3)26-19(28)12-5-4-6-25-17(12)10-18(27)16(24)8-11-7-15(23)13(21)9-14(11)22/h4-7,9,16,18,27H,8,10,24H2,1-3H3,(H,26,28)/t16-,18+/m1/s1
InChIKeyWJMDFNDGXHYKJR-AEFFLSMTSA-N
XLogP3.01
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-amino-4-(3,4-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 72565306
2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 72565307
2-[(2S,3R)-3-amino-4-(3-chlorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 66639462
2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-propan-2-ylpyridine-3-carboxamide
CID 72565285
2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide
CID 89475569
2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride
CID 66638921
2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-cyclopropylpyridine-3-carboxamide
CID 72565304
benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 66639506
2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-6-chlorobenzamide
CID 73230510
2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide
CID 69131710
N-[2-[3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-3-pyridinyl]acetamide
CID 68919641
N-tert-butyl-2-[4-(2-fluorophenyl)-2-oxobutyl]pyridine-3-carboxamide
CID 91292292

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide?
The IUPAC name of 2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide (CID 66638851) is 2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide.
What is the SMILES notation for 2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide?
The canonical SMILES for 2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide is CC(C)(C)NC(=O)c1cccnc1C[C@H](O)[C@H](N)Cc1cc(F)c(Cl)cc1F.
What is the InChIKey of 2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide?
The InChIKey is WJMDFNDGXHYKJR-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H24ClF2N3O2/c1-20(2,3)26-19(28)12-5-4-6-25-17(12)10-18(27)16(24)8-11-7-15(23)13(21)9-14(11)22/h4-7,9,16,18,27H,8,10,24H2,1-3H3,(H,26,28)/t16-,18+/m1/s1.
What are the key properties of 2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide?
2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide has a molecular weight of 411.88 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide is sourced from PubChem (CID 66638851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).