2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine

C37H33FN6O2 — CID 145253779

About 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 145253779) has the molecular formula C37H33FN6O2 and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 145253779
• Molecular Formula: C37H33FN6O2
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.26
• IUPAC Name: 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(C2=CC=CNc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc32)c1
• InChI: InChI=1S/C37H33FN6O2/c1-44(2)13-14-45-29-16-26(15-28(38)19-29)31-9-6-12-40-37-32(31)20-35(41-37)36-33-18-25(10-11-34(33)42-43-36)27-17-30(22-39-21-27)46-23-24-7-4-3-5-8-24/h3-12,15-22,40-41H,13-14,23H2,1-2H3,(H,42,43)
• InChIKey: FBZSGKKFJXHKIM-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 91.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 145253779) is 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(C2=CC=CNc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc32)c1.

What is the InChIKey of 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine?

The InChIKey is FBZSGKKFJXHKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN6O2/c1-44(2)13-14-45-29-16-26(15-28(38)19-29)31-9-6-12-40-37-32(31)20-35(41-37)36-33-18-25(10-11-34(33)42-43-36)27-17-30(22-39-21-27)46-23-24-7-4-3-5-8-24/h3-12,15-22,40-41H,13-14,23H2,1-2H3,(H,42,43).

What are the key properties of 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine?

2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 612.71 g/mol, XLogP of 7.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1,8-dihydropyrrolo[2,3-b]azepin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 145253779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).