N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide

C27H22FN3O4 — CID 56643906

IUPACN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C27H22FN3O4/c28-19-8-14-22(15-9-19)35-21-12-6-18(7-13-21)23-2-1-3-24(30-23)27(34)31-25(26(29)33)16-17-4-10-20(32)11-5-17/h1-15,25,32H,16H2,(H2,29,33)(H,31,34)/t25-/m0/s1
InChIKeyAUFYEEJEQHHJNN-VWLOTQADSA-N
MW471.49 g/mol
LogP4.21
Rot. Bonds8

About N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (PubChem CID 56643906) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
PubChem CID56643906
Molecular FormulaC27H22FN3O4
Molecular Weight471.49 g/mol
Exact Mass471.16
IUPAC NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C27H22FN3O4/c28-19-8-14-22(15-9-19)35-21-12-6-18(7-13-21)23-2-1-3-24(30-23)27(34)31-25(26(29)33)16-17-4-10-20(32)11-5-17/h1-15,25,32H,16H2,(H2,29,33)(H,31,34)/t25-/m0/s1
InChIKeyAUFYEEJEQHHJNN-VWLOTQADSA-N
XLogP4.21
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (CID 56643906) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The InChIKey is AUFYEEJEQHHJNN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22FN3O4/c28-19-8-14-22(15-9-19)35-21-12-6-18(7-13-21)23-2-1-3-24(30-23)27(34)31-25(26(29)33)16-17-4-10-20(32)11-5-17/h1-15,25,32H,16H2,(H2,29,33)(H,31,34)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide has a molecular weight of 471.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 56643906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).