3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide

C26H29N3O4 — CID 122177990

IUPAC3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2cccc(OC(C)C)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C26H29N3O4/c1-18(2)32-23-8-6-7-20(14-23)9-10-21-13-22(16-24(15-21)33-19(3)17-31-5)26(30)27-25-11-12-29(4)28-25/h6-8,11-16,18-19H,17H2,1-5H3,(H,27,28,30)/t19-/m0/s1
InChIKeyDNVSMCGZRALRRL-IBGZPJMESA-N
MW447.54 g/mol
LogP4.27
Rot. Bonds8

About 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide (PubChem CID 122177990) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide
PubChem CID122177990
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2cccc(OC(C)C)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C26H29N3O4/c1-18(2)32-23-8-6-7-20(14-23)9-10-21-13-22(16-24(15-21)33-19(3)17-31-5)26(30)27-25-11-12-29(4)28-25/h6-8,11-16,18-19H,17H2,1-5H3,(H,27,28,30)/t19-/m0/s1
InChIKeyDNVSMCGZRALRRL-IBGZPJMESA-N
XLogP4.27
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide (CID 122177990) is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide is COC[C@H](C)Oc1cc(C#Cc2cccc(OC(C)C)c2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide?
The InChIKey is DNVSMCGZRALRRL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N3O4/c1-18(2)32-23-8-6-7-20(14-23)9-10-21-13-22(16-24(15-21)33-19(3)17-31-5)26(30)27-25-11-12-29(4)28-25/h6-8,11-16,18-19H,17H2,1-5H3,(H,27,28,30)/t19-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide?
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide has a molecular weight of 447.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(3-propan-2-yloxyphenyl)ethynyl]benzamide is sourced from PubChem (CID 122177990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).