N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C30H31FN8 — CID 145254363

About N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145254363) has the molecular formula C30H31FN8 and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 145254363
• Molecular Formula: C30H31FN8
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.27
• IUPAC Name: N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: C=C/C(N)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(NCCN(C)C)c5)cncc4[nH]3)c2n1
• InChI: InChI=1S/C30H31FN8/c1-5-18(12-21(32)6-2)25-7-8-26-29(36-25)30(38-37-26)27-15-23-24(16-33-17-28(23)35-27)19-11-20(31)14-22(13-19)34-9-10-39(3)4/h5-8,11-17,34-35H,2,9-10,32H2,1,3-4H3,(H,37,38)/b18-5+,21-12+
• InChIKey: OIEVNIUEDMZCSJ-DZWJXXHOSA-N
• XLogP: 5.71
• TPSA: 111.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 145254363) is N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C(N)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(NCCN(C)C)c5)cncc4[nH]3)c2n1.

What is the InChIKey of N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is OIEVNIUEDMZCSJ-DZWJXXHOSA-N. The full InChI is InChI=1S/C30H31FN8/c1-5-18(12-21(32)6-2)25-7-8-26-29(36-25)30(38-37-26)27-15-23-24(16-33-17-28(23)35-27)19-11-20(31)14-22(13-19)34-9-10-39(3)4/h5-8,11-17,34-35H,2,9-10,32H2,1,3-4H3,(H,37,38)/b18-5+,21-12+.

What are the key properties of N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 522.63 g/mol, XLogP of 5.71, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145254363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).