3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C25H28N4O5 — CID 11634069

IUPAC3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C25H28N4O5/c1-17(16-32-3)33-21-13-19(24(30)26-23-9-12-28(2)27-23)14-22(15-21)34-20-7-5-18(6-8-20)25(31)29-10-4-11-29/h5-9,12-15,17H,4,10-11,16H2,1-3H3,(H,26,27,30)/t17-/m0/s1
InChIKeyRBQHIPKVMQSBKS-KRWDZBQOSA-N
MW464.52 g/mol
LogP3.72
Rot. Bonds9

About 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 11634069) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID11634069
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C25H28N4O5/c1-17(16-32-3)33-21-13-19(24(30)26-23-9-12-28(2)27-23)14-22(15-21)34-20-7-5-18(6-8-20)25(31)29-10-4-11-29/h5-9,12-15,17H,4,10-11,16H2,1-3H3,(H,26,27,30)/t17-/m0/s1
InChIKeyRBQHIPKVMQSBKS-KRWDZBQOSA-N
XLogP3.72
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
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-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 11634069) is 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is RBQHIPKVMQSBKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-17(16-32-3)33-21-13-19(24(30)26-23-9-12-28(2)27-23)14-22(15-21)34-20-7-5-18(6-8-20)25(31)29-10-4-11-29/h5-9,12-15,17H,4,10-11,16H2,1-3H3,(H,26,27,30)/t17-/m0/s1.
What are the key properties of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 464.52 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 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-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 11634069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).