4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol

C32H34FN5O4 — CID 158587813

IUPAC4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol
SMILESN[C@H](CO)c1ccccc1.Nc1ncc(C2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1
InChIInChI=1S/C24H23FN4O3.C8H11NO/c25-20-9-15(19-8-16(12-28-23(19)26)17-10-22(31)27-11-17)6-7-18(20)24(32)29-21(13-30)14-4-2-1-3-5-14;9-8(6-10)7-4-2-1-3-5-7/h1-9,12,17,21,30H,10-11,13H2,(H2,26,28)(H,27,31)(H,29,32);1-5,8,10H,6,9H2/t17?,21-;8-/m11/s1
InChIKeyHUAWCVAJSXLKFV-HMRHMDCGSA-N
MW571.65 g/mol
LogP3.22
Rot. Bonds8

About 4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol

4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol (PubChem CID 158587813) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is 4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol.

Molecular Properties

Compound Name4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol
PubChem CID158587813
Molecular FormulaC32H34FN5O4
Molecular Weight571.65 g/mol
Exact Mass571.26
IUPAC Name4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol
SMILESN[C@H](CO)c1ccccc1.Nc1ncc(C2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1
InChIInChI=1S/C24H23FN4O3.C8H11NO/c25-20-9-15(19-8-16(12-28-23(19)26)17-10-22(31)27-11-17)6-7-18(20)24(32)29-21(13-30)14-4-2-1-3-5-14;9-8(6-10)7-4-2-1-3-5-7/h1-9,12,17,21,30H,10-11,13H2,(H2,26,28)(H,27,31)(H,29,32);1-5,8,10H,6,9H2/t17?,21-;8-/m11/s1
InChIKeyHUAWCVAJSXLKFV-HMRHMDCGSA-N
XLogP3.22
TPSA163.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol with MolForge

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Related Compounds

US10710980, Example 46
CID 134203023
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118045255
4-(3-amino-6-pyridin-4-ylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045402
4-(2-amino-5-pyridin-4-yl-3-pyridinyl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045453
4-[2-amino-5-(1-methylpyrazol-4-yl)pyridin-3-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045484
4-(2-amino-5-pyridin-4-yl-3-pyridinyl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045548
4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045595
4-[2-amino-5-(2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045601
4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylbenzamide
CID 118045632
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045642
4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045719
4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045724

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol?
The IUPAC name of 4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol (CID 158587813) is 4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol.
What is the SMILES notation for 4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol?
The canonical SMILES for 4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol is N[C@H](CO)c1ccccc1.Nc1ncc(C2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1.
What is the InChIKey of 4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol?
The InChIKey is HUAWCVAJSXLKFV-HMRHMDCGSA-N. The full InChI is InChI=1S/C24H23FN4O3.C8H11NO/c25-20-9-15(19-8-16(12-28-23(19)26)17-10-22(31)27-11-17)6-7-18(20)24(32)29-21(13-30)14-4-2-1-3-5-14;9-8(6-10)7-4-2-1-3-5-7/h1-9,12,17,21,30H,10-11,13H2,(H2,26,28)(H,27,31)(H,29,32);1-5,8,10H,6,9H2/t17?,21-;8-/m11/s1.
What are the key properties of 4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol?
4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol has a molecular weight of 571.65 g/mol, XLogP of 3.22, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol is sourced from PubChem (CID 158587813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).