3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide

C26H30N4O5 — CID 11634336

IUPAC3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide
SMILESCC(C)n1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C26H30N4O5/c1-17(2)30-12-9-24(28-30)27-25(32)20-13-22(34-18(3)16-31)15-23(14-20)35-21-7-5-19(6-8-21)26(33)29-10-4-11-29/h5-9,12-15,17-18,31H,4,10-11,16H2,1-3H3,(H,27,28,32)/t18-/m0/s1
InChIKeyUJTLHVRWGHIMKC-SFHVURJKSA-N
MW478.55 g/mol
LogP4.11
Rot. Bonds9

About 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide

3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide (PubChem CID 11634336) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide
PubChem CID11634336
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide
SMILESCC(C)n1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C26H30N4O5/c1-17(2)30-12-9-24(28-30)27-25(32)20-13-22(34-18(3)16-31)15-23(14-20)35-21-7-5-19(6-8-21)26(33)29-10-4-11-29/h5-9,12-15,17-18,31H,4,10-11,16H2,1-3H3,(H,27,28,32)/t18-/m0/s1
InChIKeyUJTLHVRWGHIMKC-SFHVURJKSA-N
XLogP4.11
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.11
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]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide (CID 11634336) is 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide is CC(C)n1ccc(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]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide?
The InChIKey is UJTLHVRWGHIMKC-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-17(2)30-12-9-24(28-30)27-25(32)20-13-22(34-18(3)16-31)15-23(14-20)35-21-7-5-19(6-8-21)26(33)29-10-4-11-29/h5-9,12-15,17-18,31H,4,10-11,16H2,1-3H3,(H,27,28,32)/t18-/m0/s1.
What are the key properties of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide?
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide has a molecular weight of 478.55 g/mol, XLogP of 4.11, 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]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide is sourced from PubChem (CID 11634336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).