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

C32H33FN8 — CID 137038383

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

N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137038383) has the molecular formula C32H33FN8 and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-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-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 137038383
• Molecular Formula: C32H33FN8
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.28
• IUPAC Name: N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H33FN8/c1-4-34-15-20-9-23(17-35-16-20)21-5-6-29-27(12-21)32(40-39-29)30-14-26-28(18-36-19-31(26)38-30)22-10-24(33)13-25(11-22)37-7-8-41(2)3/h5-6,9-14,16-19,34,37-38H,4,7-8,15H2,1-3H3,(H,39,40)
• InChIKey: SNLYAEYKBYFZSN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 97.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-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-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137038383) is N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-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-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-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-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3c2)c1.

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

The InChIKey is SNLYAEYKBYFZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8/c1-4-34-15-20-9-23(17-35-16-20)21-5-6-29-27(12-21)32(40-39-29)30-14-26-28(18-36-19-31(26)38-30)22-10-24(33)13-25(11-22)37-7-8-41(2)3/h5-6,9-14,16-19,34,37-38H,4,7-8,15H2,1-3H3,(H,39,40).

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

N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 548.67 g/mol, XLogP of 6.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137038383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).