2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

C30H27FN6O — CID 161140829

About 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (PubChem CID 161140829) has the molecular formula C30H27FN6O and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
• PubChem CID: 161140829
• Molecular Formula: C30H27FN6O
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
• SMILES: Cc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN(C)C)c6)cc45)cc23)c1
• InChI: InChI=1S/C30H27FN6O/c1-18-8-20(10-22(31)9-18)26-16-33-17-29-24(26)13-28(34-29)30-25-12-19(4-5-27(25)35-36-30)21-11-23(15-32-14-21)38-7-6-37(2)3/h4-5,8-17,34H,6-7H2,1-3H3,(H,35,36)
• InChIKey: UNKOJEZAPBAIAV-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (CID 161140829) is 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is Cc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN(C)C)c6)cc45)cc23)c1.

What is the InChIKey of 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?

The InChIKey is UNKOJEZAPBAIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O/c1-18-8-20(10-22(31)9-18)26-16-33-17-29-24(26)13-28(34-29)30-25-12-19(4-5-27(25)35-36-30)21-11-23(15-32-14-21)38-7-6-37(2)3/h4-5,8-17,34H,6-7H2,1-3H3,(H,35,36).

What are the key properties of 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?

2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine has a molecular weight of 506.59 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 161140829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).