3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid

C23H23F3N6O2S — CID 169377700

About 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid

3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid (PubChem CID 169377700) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
• PubChem CID: 169377700
• Molecular Formula: C23H23F3N6O2S
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.16
• IUPAC Name: 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
• SMILES: NC1=NC2(CCCCC2)N(c2ccc(Sc3ccc(C(F)(F)F)cn3)c(C=CC(=O)O)c2)C(N)=N1
• InChI: InChI=1S/C23H23F3N6O2S/c24-23(25,26)15-5-8-18(29-13-15)35-17-7-6-16(12-14(17)4-9-19(33)34)32-21(28)30-20(27)31-22(32)10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2,(H,33,34)(H4,27,28,30,31)
• InChIKey: ZGBOLXMIAGGYEY-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 130.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid (CID 169377700) is 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid is NC1=NC2(CCCCC2)N(c2ccc(Sc3ccc(C(F)(F)F)cn3)c(C=CC(=O)O)c2)C(N)=N1.

What is the InChIKey of 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?

The InChIKey is ZGBOLXMIAGGYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c24-23(25,26)15-5-8-18(29-13-15)35-17-7-6-16(12-14(17)4-9-19(33)34)32-21(28)30-20(27)31-22(32)10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2,(H,33,34)(H4,27,28,30,31).

What are the key properties of 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?

3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid has a molecular weight of 504.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 169377700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).