9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine

C33H31FN6O — CID 126570150

About 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine

9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine (PubChem CID 126570150) has the molecular formula C33H31FN6O and a molecular weight of 546.65 g/mol. Its IUPAC name is 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine.

Molecular Properties

• Compound Name: 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine
• PubChem CID: 126570150
• Molecular Formula: C33H31FN6O
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.25
• IUPAC Name: 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine
• SMILES: Fc1cc(OCCN2CCCC2)cc(-c2cncc3[nH]c(C4=NCCCc5ccc(-c6ccncc6)nc54)cc23)c1
• InChI: InChI=1S/C33H31FN6O/c34-25-16-24(17-26(18-25)41-15-14-40-12-1-2-13-40)28-20-36-21-31-27(28)19-30(38-31)33-32-23(4-3-9-37-33)5-6-29(39-32)22-7-10-35-11-8-22/h5-8,10-11,16-21,38H,1-4,9,12-15H2
• InChIKey: PYRSTQNTOHJWRR-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 79.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine?

The IUPAC name of 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine (CID 126570150) is 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine.

What is the SMILES notation for 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine?

The canonical SMILES for 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine is Fc1cc(OCCN2CCCC2)cc(-c2cncc3[nH]c(C4=NCCCc5ccc(-c6ccncc6)nc54)cc23)c1.

What is the InChIKey of 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine?

The InChIKey is PYRSTQNTOHJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O/c34-25-16-24(17-26(18-25)41-15-14-40-12-1-2-13-40)28-20-36-21-31-27(28)19-30(38-31)33-32-23(4-3-9-37-33)5-6-29(39-32)22-7-10-35-11-8-22/h5-8,10-11,16-21,38H,1-4,9,12-15H2.

What are the key properties of 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine?

9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine has a molecular weight of 546.65 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrido[2,3-c]azepine is sourced from PubChem (CID 126570150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).