5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine

C33H37FN6O — CID 126557306

About 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine

5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine (PubChem CID 126557306) has the molecular formula C33H37FN6O and a molecular weight of 552.70 g/mol. Its IUPAC name is 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine.

Molecular Properties

• Compound Name: 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine
• PubChem CID: 126557306
• Molecular Formula: C33H37FN6O
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.30
• IUPAC Name: 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine
• SMILES: Fc1cc(OCCN2CCCC2)cc(-c2ccnc3[nH]c(C4=NCCCc5ncc(C6CCNCC6)cc54)cc23)c1
• InChI: InChI=1S/C33H37FN6O/c34-25-16-23(17-26(19-25)41-15-14-40-12-1-2-13-40)27-7-11-37-33-28(27)20-31(39-33)32-29-18-24(22-5-9-35-10-6-22)21-38-30(29)4-3-8-36-32/h7,11,16-22,35H,1-6,8-10,12-15H2,(H,37,39)
• InChIKey: JPTUCYKADMTXJU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine?

The IUPAC name of 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine (CID 126557306) is 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine.

What is the SMILES notation for 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine?

The canonical SMILES for 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine is Fc1cc(OCCN2CCCC2)cc(-c2ccnc3[nH]c(C4=NCCCc5ncc(C6CCNCC6)cc54)cc23)c1.

What is the InChIKey of 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine?

The InChIKey is JPTUCYKADMTXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O/c34-25-16-23(17-26(19-25)41-15-14-40-12-1-2-13-40)27-7-11-37-33-28(27)20-31(39-33)32-29-18-24(22-5-9-35-10-6-22)21-38-30(29)4-3-8-36-32/h7,11,16-22,35H,1-6,8-10,12-15H2,(H,37,39).

What are the key properties of 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine?

5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine has a molecular weight of 552.70 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-piperidin-4-yl-8,9-dihydro-7H-pyrido[3,2-c]azepine is sourced from PubChem (CID 126557306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).