3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide

C32H27ClF2N6O2 — CID 59302620

About 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide

3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 59302620) has the molecular formula C32H27ClF2N6O2 and a molecular weight of 601.06 g/mol. Its IUPAC name is 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 59302620
• Molecular Formula: C32H27ClF2N6O2
• Molecular Weight: 601.06 g/mol
• Exact Mass: 600.19
• IUPAC Name: 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide
• SMILES: CNC(=O)C1(N)CCN(C(=O)c2ccc(Nc3cc4c(cn3)CN=C(c3c(F)cccc3F)c3cc(Cl)ccc3-4)cc2)C1
• InChI: InChI=1S/C32H27ClF2N6O2/c1-37-31(43)32(36)11-12-41(17-32)30(42)18-5-8-21(9-6-18)40-27-14-23-19(15-38-27)16-39-29(24-13-20(33)7-10-22(23)24)28-25(34)3-2-4-26(28)35/h2-10,13-15H,11-12,16-17,36H2,1H3,(H,37,43)(H,38,40)
• InChIKey: PPDYDQFWBGGJFC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 112.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.06
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide (CID 59302620) is 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide is CNC(=O)C1(N)CCN(C(=O)c2ccc(Nc3cc4c(cn3)CN=C(c3c(F)cccc3F)c3cc(Cl)ccc3-4)cc2)C1.

What is the InChIKey of 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is PPDYDQFWBGGJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF2N6O2/c1-37-31(43)32(36)11-12-41(17-32)30(42)18-5-8-21(9-6-18)40-27-14-23-19(15-38-27)16-39-29(24-13-20(33)7-10-22(23)24)28-25(34)3-2-4-26(28)35/h2-10,13-15H,11-12,16-17,36H2,1H3,(H,37,43)(H,38,40).

What are the key properties of 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide?

3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 601.06 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 59302620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).