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

C25H26FN3O3 — CID 118045767

IUPAC4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESNc1ncc(C2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1
InChIInChI=1S/C25H26FN3O3/c26-22-13-18(21-12-19(14-28-24(21)27)16-8-10-32-11-9-16)6-7-20(22)25(31)29-23(15-30)17-4-2-1-3-5-17/h1-7,12-14,16,23,30H,8-11,15H2,(H2,27,28)(H,29,31)/t23-/m1/s1
InChIKeyGTHSDEJDSVLKMH-HSZRJFAPSA-N
MW435.50 g/mol
LogP3.83
Rot. Bonds6

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

4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118045767) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118045767
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESNc1ncc(C2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1
InChIInChI=1S/C25H26FN3O3/c26-22-13-18(21-12-19(14-28-24(21)27)16-8-10-32-11-9-16)6-7-20(22)25(31)29-23(15-30)17-4-2-1-3-5-17/h1-7,12-14,16,23,30H,8-11,15H2,(H2,27,28)(H,29,31)/t23-/m1/s1
InChIKeyGTHSDEJDSVLKMH-HSZRJFAPSA-N
XLogP3.83
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-Amino-5-[4-(trifluoromethyl)phenyl]-3-pyridyl]phenyl]-morpholino-methanone
CID 53311133
N-[(1S)-1-benzyl-2-hydroxyethyl]-4-pyridin-4-ylbenzamide
CID 68513305
4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118045216
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045238
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-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045325
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045388
4-(3-amino-6-pyridin-4-ylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045402
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045421
4-(2-amino-5-pyridin-4-yl-3-pyridinyl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045453
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045505
4-(2-amino-5-pyridin-4-yl-3-pyridinyl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045548

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118045767) is 4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is Nc1ncc(C2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1.
What is the InChIKey of 4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is GTHSDEJDSVLKMH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26FN3O3/c26-22-13-18(21-12-19(14-28-24(21)27)16-8-10-32-11-9-16)6-7-20(22)25(31)29-23(15-30)17-4-2-1-3-5-17/h1-7,12-14,16,23,30H,8-11,15H2,(H2,27,28)(H,29,31)/t23-/m1/s1.
What are the key properties of 4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 435.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118045767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).