N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C31H32FN9 — CID 137014571

About N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137014571) has the molecular formula C31H32FN9 and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 137014571
• Molecular Formula: C31H32FN9
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.28
• IUPAC Name: N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(NCCN(C)C)c6)c5[nH]4)c3c2)c1
• InChI: InChI=1S/C31H32FN9/c1-4-33-16-19-11-22(18-34-17-19)20-5-6-27-26(14-20)29(40-39-27)31-37-28-25(7-8-36-30(28)38-31)21-12-23(32)15-24(13-21)35-9-10-41(2)3/h5-8,11-15,17-18,33,35H,4,9-10,16H2,1-3H3,(H,39,40)(H,36,37,38)
• InChIKey: OWVYWBHHBFZMMX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 110.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137014571) is N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(NCCN(C)C)c6)c5[nH]4)c3c2)c1.

What is the InChIKey of N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is OWVYWBHHBFZMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9/c1-4-33-16-19-11-22(18-34-17-19)20-5-6-27-26(14-20)29(40-39-27)31-37-28-25(7-8-36-30(28)38-31)21-12-23(32)15-24(13-21)35-9-10-41(2)3/h5-8,11-15,17-18,33,35H,4,9-10,16H2,1-3H3,(H,39,40)(H,36,37,38).

What are the key properties of N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 549.66 g/mol, XLogP of 5.45, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137014571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).