CRQCDIBSALSRSJ-UHFFFAOYSA-N

C₃₇H₂₅N₅O₂S₂ — CID 22031054

About CRQCDIBSALSRSJ-UHFFFAOYSA-N

CRQCDIBSALSRSJ-UHFFFAOYSA-N (PubChem CID 22031054) has the molecular formula C₃₇H₂₅N₅O₂S₂ and a molecular weight of 635.77 g/mol. Its IUPAC name is 5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: CRQCDIBSALSRSJ-UHFFFAOYSA-N
• PubChem CID: 22031054
• Molecular Formula: C₃₇H₂₅N₅O₂S₂
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.14
• IUPAC Name: 5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4nccs4)n3c2)s1
• InChI: InChI=1S/C37H25N5O2S2/c43-36(44)32-18-17-31(46-32)34-29(25-16-19-33-39-22-30(41(33)23-25)35-38-20-21-45-35)24-42(40-34)37(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-24H,(H,43,44)
• InChIKey: CRQCDIBSALSRSJ-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 85.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CRQCDIBSALSRSJ-UHFFFAOYSA-N?

The IUPAC name of CRQCDIBSALSRSJ-UHFFFAOYSA-N (CID 22031054) is 5-[4-[3-(1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-6-yl]-1-tritylpyrazol-3-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for CRQCDIBSALSRSJ-UHFFFAOYSA-N?

The canonical SMILES for CRQCDIBSALSRSJ-UHFFFAOYSA-N is O=C(O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4nccs4)n3c2)s1.

What is the InChIKey of CRQCDIBSALSRSJ-UHFFFAOYSA-N?

The InChIKey is CRQCDIBSALSRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N5O2S2/c43-36(44)32-18-17-31(46-32)34-29(25-16-19-33-39-22-30(41(33)23-25)35-38-20-21-45-35)24-42(40-34)37(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-24H,(H,43,44).

What are the key properties of CRQCDIBSALSRSJ-UHFFFAOYSA-N?

CRQCDIBSALSRSJ-UHFFFAOYSA-N has a molecular weight of 635.77 g/mol, XLogP of 8.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CRQCDIBSALSRSJ-UHFFFAOYSA-N is sourced from PubChem (CID 22031054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22031054 — identifiers, structure, computed properties (public domain)

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