3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine

C32H31FN6 — CID 145252239

About 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine

3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine (PubChem CID 145252239) has the molecular formula C32H31FN6 and a molecular weight of 518.64 g/mol. Its IUPAC name is 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
• PubChem CID: 145252239
• Molecular Formula: C32H31FN6
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.26
• IUPAC Name: 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
• SMILES: CCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCCN(C)C)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H31FN6/c1-4-20-12-24(19-34-18-20)22-7-8-29-26(16-22)32(38-37-29)30-17-27-28(36-30)9-10-35-31(27)23-13-21(14-25(33)15-23)6-5-11-39(2)3/h7-10,12-19,36H,4-6,11H2,1-3H3,(H,37,38)
• InChIKey: VNMPSCWFBYTCDB-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine (CID 145252239) is 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine is CCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCCN(C)C)c6)nccc5[nH]4)c3c2)c1.

What is the InChIKey of 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?

The InChIKey is VNMPSCWFBYTCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6/c1-4-20-12-24(19-34-18-20)22-7-8-29-26(16-22)32(38-37-29)30-17-27-28(36-30)9-10-35-31(27)23-13-21(14-25(33)15-23)6-5-11-39(2)3/h7-10,12-19,36H,4-6,11H2,1-3H3,(H,37,38).

What are the key properties of 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?

3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 518.64 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 145252239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).