(1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine

C26H22F3N9 — CID 167202775

About (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine

(1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine (PubChem CID 167202775) has the molecular formula C26H22F3N9 and a molecular weight of 517.52 g/mol. Its IUPAC name is (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine.

Molecular Properties

• Compound Name: (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine
• PubChem CID: 167202775
• Molecular Formula: C26H22F3N9
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.20
• IUPAC Name: (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine
• SMILES: C=C(NC(/C=C\N)=C/N)c1cc2ccc(-c3nc(Nc4ccc5[nH]ncc5c4)ncc3C(F)(F)F)cc2[nH]1
• InChI: InChI=1S/C26H22F3N9/c1-14(34-19(11-31)6-7-30)22-9-15-2-3-16(10-23(15)36-22)24-20(26(27,28)29)13-32-25(37-24)35-18-4-5-21-17(8-18)12-33-38-21/h2-13,34,36H,1,30-31H2,(H,33,38)(H,32,35,37)/b7-6-,19-11+
• InChIKey: YRSYXHBQEADQHU-WPPHXWGXSA-N
• XLogP: 5.10
• TPSA: 146.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine?

The IUPAC name of (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine (CID 167202775) is (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine.

What is the SMILES notation for (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine?

The canonical SMILES for (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine is C=C(NC(/C=C\N)=C/N)c1cc2ccc(-c3nc(Nc4ccc5[nH]ncc5c4)ncc3C(F)(F)F)cc2[nH]1.

What is the InChIKey of (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine?

The InChIKey is YRSYXHBQEADQHU-WPPHXWGXSA-N. The full InChI is InChI=1S/C26H22F3N9/c1-14(34-19(11-31)6-7-30)22-9-15-2-3-16(10-23(15)36-22)24-20(26(27,28)29)13-32-25(37-24)35-18-4-5-21-17(8-18)12-33-38-21/h2-13,34,36H,1,30-31H2,(H,33,38)(H,32,35,37)/b7-6-,19-11+.

What are the key properties of (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine?

(1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine has a molecular weight of 517.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3Z)-2-N-[1-[6-[2-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-2-yl]ethenyl]buta-1,3-diene-1,2,4-triamine is sourced from PubChem (CID 167202775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).