4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C20H16BrClFN3O2 — CID 118046407

IUPAC4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(Br)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C20H16BrClFN3O2/c21-13-8-16(19(24)25-9-13)11-4-5-15(17(23)7-11)20(28)26-18(10-27)12-2-1-3-14(22)6-12/h1-9,18,27H,10H2,(H2,24,25)(H,26,28)/t18-/m1/s1
InChIKeyOUYRNWOQBMICJB-GOSISDBHSA-N
MW464.72 g/mol
LogP4.35
Rot. Bonds5

About 4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118046407) has the molecular formula C20H16BrClFN3O2 and a molecular weight of 464.72 g/mol. Its IUPAC name is 4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118046407
Molecular FormulaC20H16BrClFN3O2
Molecular Weight464.72 g/mol
Exact Mass463.01
IUPAC Name4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(Br)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C20H16BrClFN3O2/c21-13-8-16(19(24)25-9-13)11-4-5-15(17(23)7-11)20(28)26-18(10-27)12-2-1-3-14(22)6-12/h1-9,18,27H,10H2,(H2,24,25)(H,26,28)/t18-/m1/s1
InChIKeyOUYRNWOQBMICJB-GOSISDBHSA-N
XLogP4.35
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.72
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118046407) is 4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(Br)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is OUYRNWOQBMICJB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16BrClFN3O2/c21-13-8-16(19(24)25-9-13)11-4-5-15(17(23)7-11)20(28)26-18(10-27)12-2-1-3-14(22)6-12/h1-9,18,27H,10H2,(H2,24,25)(H,26,28)/t18-/m1/s1.
What are the key properties of 4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 464.72 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromo-3-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118046407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).