N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide

C21H24N6O3 — CID 53382804

IUPACN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccncc1
InChIInChI=1S/C21H24N6O3/c28-14-20-18(24-21(29)15-6-10-22-11-7-15)5-4-16(30-20)8-12-27-13-19(25-26-27)17-3-1-2-9-23-17/h1-3,6-7,9-11,13,16,18,20,28H,4-5,8,12,14H2,(H,24,29)/t16-,18-,20-/m1/s1
InChIKeyXVTCNBOMBWYKBN-YVWKXTFCSA-N
MW408.46 g/mol
LogP1.46
Rot. Bonds7

About N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide

N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide (PubChem CID 53382804) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide
PubChem CID53382804
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccncc1
InChIInChI=1S/C21H24N6O3/c28-14-20-18(24-21(29)15-6-10-22-11-7-15)5-4-16(30-20)8-12-27-13-19(25-26-27)17-3-1-2-9-23-17/h1-3,6-7,9-11,13,16,18,20,28H,4-5,8,12,14H2,(H,24,29)/t16-,18-,20-/m1/s1
InChIKeyXVTCNBOMBWYKBN-YVWKXTFCSA-N
XLogP1.46
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide (CID 53382804) is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide is O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccncc1.
What is the InChIKey of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide?
The InChIKey is XVTCNBOMBWYKBN-YVWKXTFCSA-N. The full InChI is InChI=1S/C21H24N6O3/c28-14-20-18(24-21(29)15-6-10-22-11-7-15)5-4-16(30-20)8-12-27-13-19(25-26-27)17-3-1-2-9-23-17/h1-3,6-7,9-11,13,16,18,20,28H,4-5,8,12,14H2,(H,24,29)/t16-,18-,20-/m1/s1.
What are the key properties of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide?
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 53382804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).