N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide

C23H31FN4O4 — CID 71050133

IUPACN-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide
SMILESC[C@@H]1C[C@H](N(C)CCC(=O)N[C@H](CF)[C@H](O)c2ccc(-c3cnccn3)cc2)C[C@H](O)O1
InChIInChI=1S/C23H31FN4O4/c1-15-11-18(12-22(30)32-15)28(2)10-7-21(29)27-19(13-24)23(31)17-5-3-16(4-6-17)20-14-25-8-9-26-20/h3-6,8-9,14-15,18-19,22-23,30-31H,7,10-13H2,1-2H3,(H,27,29)/t15-,18+,19-,22-,23-/m1/s1
InChIKeyFBZNYGMZNBJMEH-HOBPERHSSA-N
MW446.52 g/mol
LogP1.84
Rot. Bonds9

About N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide

N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide (PubChem CID 71050133) has the molecular formula C23H31FN4O4 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide.

Molecular Properties

Compound NameN-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide
PubChem CID71050133
Molecular FormulaC23H31FN4O4
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC NameN-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide
SMILESC[C@@H]1C[C@H](N(C)CCC(=O)N[C@H](CF)[C@H](O)c2ccc(-c3cnccn3)cc2)C[C@H](O)O1
InChIInChI=1S/C23H31FN4O4/c1-15-11-18(12-22(30)32-15)28(2)10-7-21(29)27-19(13-24)23(31)17-5-3-16(4-6-17)20-14-25-8-9-26-20/h3-6,8-9,14-15,18-19,22-23,30-31H,7,10-13H2,1-2H3,(H,27,29)/t15-,18+,19-,22-,23-/m1/s1
InChIKeyFBZNYGMZNBJMEH-HOBPERHSSA-N
XLogP1.84
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide?
The IUPAC name of N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide (CID 71050133) is N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide.
What is the SMILES notation for N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide?
The canonical SMILES for N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide is C[C@@H]1C[C@H](N(C)CCC(=O)N[C@H](CF)[C@H](O)c2ccc(-c3cnccn3)cc2)C[C@H](O)O1.
What is the InChIKey of N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide?
The InChIKey is FBZNYGMZNBJMEH-HOBPERHSSA-N. The full InChI is InChI=1S/C23H31FN4O4/c1-15-11-18(12-22(30)32-15)28(2)10-7-21(29)27-19(13-24)23(31)17-5-3-16(4-6-17)20-14-25-8-9-26-20/h3-6,8-9,14-15,18-19,22-23,30-31H,7,10-13H2,1-2H3,(H,27,29)/t15-,18+,19-,22-,23-/m1/s1.
What are the key properties of N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide?
N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide has a molecular weight of 446.52 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyrazin-2-ylphenyl)propan-2-yl]-3-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide is sourced from PubChem (CID 71050133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).