3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide

C25H28N4O5 — CID 11626833

IUPAC3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C25H28N4O5/c1-3-29-12-9-23(27-29)26-24(31)19-13-21(33-17(2)16-30)15-22(14-19)34-20-7-5-18(6-8-20)25(32)28-10-4-11-28/h5-9,12-15,17,30H,3-4,10-11,16H2,1-2H3,(H,26,27,31)/t17-/m0/s1
InChIKeyKGFQZZJSFVPPQN-KRWDZBQOSA-N
MW464.52 g/mol
LogP3.55
Rot. Bonds9

About 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide

3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide (PubChem CID 11626833) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
PubChem CID11626833
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C25H28N4O5/c1-3-29-12-9-23(27-29)26-24(31)19-13-21(33-17(2)16-30)15-22(14-19)34-20-7-5-18(6-8-20)25(32)28-10-4-11-28/h5-9,12-15,17,30H,3-4,10-11,16H2,1-2H3,(H,26,27,31)/t17-/m0/s1
InChIKeyKGFQZZJSFVPPQN-KRWDZBQOSA-N
XLogP3.55
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
The IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide (CID 11626833) is 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide.
What is the SMILES notation for 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
The canonical SMILES for 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide is CCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1.
What is the InChIKey of 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
The InChIKey is KGFQZZJSFVPPQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-3-29-12-9-23(27-29)26-24(31)19-13-21(33-17(2)16-30)15-22(14-19)34-20-7-5-18(6-8-20)25(32)28-10-4-11-28/h5-9,12-15,17,30H,3-4,10-11,16H2,1-2H3,(H,26,27,31)/t17-/m0/s1.
What are the key properties of 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide has a molecular weight of 464.52 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide is sourced from PubChem (CID 11626833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).