2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide

C26H23N5O2S — CID 175463453

IUPAC2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCc2ccsc2)c(C#Cc2cc(-c3cnn(C4COC4)c3)cnc2N)c1
InChIInChI=1S/C26H23N5O2S/c1-17-2-5-24(26(32)29-10-18-6-7-34-16-18)19(8-17)3-4-20-9-21(11-28-25(20)27)22-12-30-31(13-22)23-14-33-15-23/h2,5-9,11-13,16,23H,10,14-15H2,1H3,(H2,27,28)(H,29,32)
InChIKeyCOGZFVAHFAGZHT-UHFFFAOYSA-N
MW469.57 g/mol
LogP3.80
Rot. Bonds5

About 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide

2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 175463453) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
PubChem CID175463453
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCc2ccsc2)c(C#Cc2cc(-c3cnn(C4COC4)c3)cnc2N)c1
InChIInChI=1S/C26H23N5O2S/c1-17-2-5-24(26(32)29-10-18-6-7-34-16-18)19(8-17)3-4-20-9-21(11-28-25(20)27)22-12-30-31(13-22)23-14-33-15-23/h2,5-9,11-13,16,23H,10,14-15H2,1H3,(H2,27,28)(H,29,32)
InChIKeyCOGZFVAHFAGZHT-UHFFFAOYSA-N
XLogP3.80
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 169178399
2-amino-5-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 55175065
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide
CID 169178373
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178434
3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178354
3-[2-[4-amino-7-(1-propan-2-ylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 169178429
3-[2-[4-amino-7-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 169178416
4-hydrazinyl-6-methyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
CID 81256330
2-amino-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 63248198
5-methyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 71806156
2-cyclopropyl-4-methyl-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
CID 74250077
2-amino-3-fluoro-N-(thiophen-3-ylmethyl)pyridine-4-carboxamide
CID 105386232

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide (CID 175463453) is 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide is Cc1ccc(C(=O)NCc2ccsc2)c(C#Cc2cc(-c3cnn(C4COC4)c3)cnc2N)c1.
What is the InChIKey of 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is COGZFVAHFAGZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-17-2-5-24(26(32)29-10-18-6-7-34-16-18)19(8-17)3-4-20-9-21(11-28-25(20)27)22-12-30-31(13-22)23-14-33-15-23/h2,5-9,11-13,16,23H,10,14-15H2,1H3,(H2,27,28)(H,29,32).
What are the key properties of 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 469.57 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 175463453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).