4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C26H29FN4O3 — CID 118046385

IUPAC4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESC[C@@H]1CN(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)C[C@H](C)O1
InChIInChI=1S/C26H29FN4O3/c1-16-13-31(14-17(2)34-16)20-11-22(25(28)29-12-20)19-8-9-21(23(27)10-19)26(33)30-24(15-32)18-6-4-3-5-7-18/h3-12,16-17,24,32H,13-15H2,1-2H3,(H2,28,29)(H,30,33)/t16-,17+,24-/m1/s1
InChIKeyLCIXIHWUYRZTTE-XVTZWQNCSA-N
MW464.54 g/mol
LogP3.55
Rot. Bonds6

About 4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118046385) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118046385
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESC[C@@H]1CN(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)C[C@H](C)O1
InChIInChI=1S/C26H29FN4O3/c1-16-13-31(14-17(2)34-16)20-11-22(25(28)29-12-20)19-8-9-21(23(27)10-19)26(33)30-24(15-32)18-6-4-3-5-7-18/h3-12,16-17,24,32H,13-15H2,1-2H3,(H2,28,29)(H,30,33)/t16-,17+,24-/m1/s1
InChIKeyLCIXIHWUYRZTTE-XVTZWQNCSA-N
XLogP3.55
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118046385) is 4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is C[C@@H]1CN(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)C[C@H](C)O1.
What is the InChIKey of 4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is LCIXIHWUYRZTTE-XVTZWQNCSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-16-13-31(14-17(2)34-16)20-11-22(25(28)29-12-20)19-8-9-21(23(27)10-19)26(33)30-24(15-32)18-6-4-3-5-7-18/h3-12,16-17,24,32H,13-15H2,1-2H3,(H2,28,29)(H,30,33)/t16-,17+,24-/m1/s1.
What are the key properties of 4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 464.54 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118046385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).