6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide

C20H15ClF3N3O2 — CID 170368730

IUPAC6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide
SMILESNC[C@@](O)(c1ccccc1)c1cc(C(N)=O)c(F)c(-c2cc(Cl)c(F)cc2F)n1
InChIInChI=1S/C20H15ClF3N3O2/c21-13-6-11(14(22)8-15(13)23)18-17(24)12(19(26)28)7-16(27-18)20(29,9-25)10-4-2-1-3-5-10/h1-8,29H,9,25H2,(H2,26,28)/t20-/m1/s1
InChIKeyUWJNLKFXEYKLHZ-HXUWFJFHSA-N
MW421.81 g/mol
LogP3.11
Rot. Bonds5

About 6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide

6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide (PubChem CID 170368730) has the molecular formula C20H15ClF3N3O2 and a molecular weight of 421.81 g/mol. Its IUPAC name is 6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound Name6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide
PubChem CID170368730
Molecular FormulaC20H15ClF3N3O2
Molecular Weight421.81 g/mol
Exact Mass421.08
IUPAC Name6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide
SMILESNC[C@@](O)(c1ccccc1)c1cc(C(N)=O)c(F)c(-c2cc(Cl)c(F)cc2F)n1
InChIInChI=1S/C20H15ClF3N3O2/c21-13-6-11(14(22)8-15(13)23)18-17(24)12(19(26)28)7-16(27-18)20(29,9-25)10-4-2-1-3-5-10/h1-8,29H,9,25H2,(H2,26,28)/t20-/m1/s1
InChIKeyUWJNLKFXEYKLHZ-HXUWFJFHSA-N
XLogP3.11
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide?
The IUPAC name of 6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide (CID 170368730) is 6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for 6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide?
The canonical SMILES for 6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide is NC[C@@](O)(c1ccccc1)c1cc(C(N)=O)c(F)c(-c2cc(Cl)c(F)cc2F)n1.
What is the InChIKey of 6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide?
The InChIKey is UWJNLKFXEYKLHZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2/c21-13-6-11(14(22)8-15(13)23)18-17(24)12(19(26)28)7-16(27-18)20(29,9-25)10-4-2-1-3-5-10/h1-8,29H,9,25H2,(H2,26,28)/t20-/m1/s1.
What are the key properties of 6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide?
6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide has a molecular weight of 421.81 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-amino-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 170368730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).