3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine

C26H23F4N7 — CID 168906211

About 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine

3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine (PubChem CID 168906211) has the molecular formula C26H23F4N7 and a molecular weight of 509.51 g/mol. Its IUPAC name is 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine.

Molecular Properties

• Compound Name: 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine
• PubChem CID: 168906211
• Molecular Formula: C26H23F4N7
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.20
• IUPAC Name: 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine
• SMILES: C=C(N)Cn1cc(-c2ccnc3c2c(C2CN(C(=C)C(=C)F)C2)nn3-c2ccc(C(F)(F)F)cc2)cn1
• InChI: InChI=1S/C26H23F4N7/c1-15(31)11-36-14-18(10-33-36)22-8-9-32-25-23(22)24(19-12-35(13-19)17(3)16(2)27)34-37(25)21-6-4-20(5-7-21)26(28,29)30/h4-10,14,19H,1-3,11-13,31H2
• InChIKey: YLXMOJXUMZYUMN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 77.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
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 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine?

The IUPAC name of 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine (CID 168906211) is 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine.

What is the SMILES notation for 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine?

The canonical SMILES for 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine is C=C(N)Cn1cc(-c2ccnc3c2c(C2CN(C(=C)C(=C)F)C2)nn3-c2ccc(C(F)(F)F)cc2)cn1.

What is the InChIKey of 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine?

The InChIKey is YLXMOJXUMZYUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7/c1-15(31)11-36-14-18(10-33-36)22-8-9-32-25-23(22)24(19-12-35(13-19)17(3)16(2)27)34-37(25)21-6-4-20(5-7-21)26(28,29)30/h4-10,14,19H,1-3,11-13,31H2.

What are the key properties of 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine?

3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine has a molecular weight of 509.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine is sourced from PubChem (CID 168906211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).