4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C32H31F2N5O4S — CID 86581684

About 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 86581684) has the molecular formula C32H31F2N5O4S and a molecular weight of 619.69 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 86581684
• Molecular Formula: C32H31F2N5O4S
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.21
• IUPAC Name: 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(CN3CCCN(c4ccccn4)CC3)[nH]c2c1=O
• InChI: InChI=1S/C32H31F2N5O4S/c1-37-20-26(24-18-23(44(2,41)42)8-10-28(24)43-29-9-7-21(33)16-27(29)34)25-17-22(36-31(25)32(37)40)19-38-12-5-13-39(15-14-38)30-6-3-4-11-35-30/h3-4,6-11,16-18,20,36H,5,12-15,19H2,1-2H3
• InChIKey: DSWNEAYOMOLHED-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 86581684) is 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(CN3CCCN(c4ccccn4)CC3)[nH]c2c1=O.

What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is DSWNEAYOMOLHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O4S/c1-37-20-26(24-18-23(44(2,41)42)8-10-28(24)43-29-9-7-21(33)16-27(29)34)25-17-22(36-31(25)32(37)40)19-38-12-5-13-39(15-14-38)30-6-3-4-11-35-30/h3-4,6-11,16-18,20,36H,5,12-15,19H2,1-2H3.

What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 619.69 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 86581684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).