5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid

C21H20N4O3 — CID 148944736

IUPAC5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)cn1
InChIInChI=1S/C21H20N4O3/c26-19(27)16-7-6-14(11-22-16)18-24-20(25-28-18)21(8-9-21)12-23-17-10-15(17)13-4-2-1-3-5-13/h1-7,11,15,17,23H,8-10,12H2,(H,26,27)/t15?,17-/m0/s1
InChIKeyPOSCJQSXIZFKIQ-LWKPJOBUSA-N
MW376.42 g/mol
LogP3.01
Rot. Bonds7

About 5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid

5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid (PubChem CID 148944736) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid
PubChem CID148944736
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)cn1
InChIInChI=1S/C21H20N4O3/c26-19(27)16-7-6-14(11-22-16)18-24-20(25-28-18)21(8-9-21)12-23-17-10-15(17)13-4-2-1-3-5-13/h1-7,11,15,17,23H,8-10,12H2,(H,26,27)/t15?,17-/m0/s1
InChIKeyPOSCJQSXIZFKIQ-LWKPJOBUSA-N
XLogP3.01
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid (CID 148944736) is 5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid is O=C(O)c1ccc(-c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)cn1.
What is the InChIKey of 5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid?
The InChIKey is POSCJQSXIZFKIQ-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-19(27)16-7-6-14(11-22-16)18-24-20(25-28-18)21(8-9-21)12-23-17-10-15(17)13-4-2-1-3-5-13/h1-7,11,15,17,23H,8-10,12H2,(H,26,27)/t15?,17-/m0/s1.
What are the key properties of 5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid?
5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid has a molecular weight of 376.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 148944736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).