N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide

C25H26ClF2N3O2 — CID 58998604

IUPACN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide
SMILESCCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C25H26ClF2N3O2/c1-2-16-4-3-5-17(8-16)14-31(25(33)19-6-7-24(26)30-13-19)15-23(32)22(29)11-18-9-20(27)12-21(28)10-18/h3-10,12-13,22-23,32H,2,11,14-15,29H2,1H3/t22-,23+/m0/s1
InChIKeyCTDQIANJNIVPOM-XZOQPEGZSA-N
MW473.95 g/mol
LogP4.15
Rot. Bonds9

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 58998604) has the molecular formula C25H26ClF2N3O2 and a molecular weight of 473.95 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide
PubChem CID58998604
Molecular FormulaC25H26ClF2N3O2
Molecular Weight473.95 g/mol
Exact Mass473.17
IUPAC NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide
SMILESCCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C25H26ClF2N3O2/c1-2-16-4-3-5-17(8-16)14-31(25(33)19-6-7-24(26)30-13-19)15-23(32)22(29)11-18-9-20(27)12-21(28)10-18/h3-10,12-13,22-23,32H,2,11,14-15,29H2,1H3/t22-,23+/m0/s1
InChIKeyCTDQIANJNIVPOM-XZOQPEGZSA-N
XLogP4.15
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.95
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide (CID 58998604) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2ccc(Cl)nc2)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is CTDQIANJNIVPOM-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H26ClF2N3O2/c1-2-16-4-3-5-17(8-16)14-31(25(33)19-6-7-24(26)30-13-19)15-23(32)22(29)11-18-9-20(27)12-21(28)10-18/h3-10,12-13,22-23,32H,2,11,14-15,29H2,1H3/t22-,23+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide?
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 473.95 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 58998604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).