N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide

C40H45F2N5O4 — CID 20827530

About N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide

N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide (PubChem CID 20827530) has the molecular formula C40H45F2N5O4 and a molecular weight of 697.83 g/mol. Its IUPAC name is N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide
• PubChem CID: 20827530
• Molecular Formula: C40H45F2N5O4
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.34
• IUPAC Name: N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide
• SMILES: CN(C(=O)COCC1CCCN1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1ccc(F)c(F)c1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C40H45F2N5O4/c1-46(38(48)27-51-26-33-9-6-19-44-33)37(24-29-10-13-32(14-11-29)31-7-4-3-5-8-31)40(50)47(2)36(25-30-12-15-34(41)35(42)23-30)39(49)45-22-18-28-16-20-43-21-17-28/h3-5,7-8,10-17,20-21,23,33,36-37,44H,6,9,18-19,22,24-27H2,1-2H3,(H,45,49)
• InChIKey: NQRZQAIFRGAKMA-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide?

The IUPAC name of N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide (CID 20827530) is N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide.

What is the SMILES notation for N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide?

The canonical SMILES for N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide is CN(C(=O)COCC1CCCN1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1ccc(F)c(F)c1)C(=O)NCCc1ccncc1.

What is the InChIKey of N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide?

The InChIKey is NQRZQAIFRGAKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2N5O4/c1-46(38(48)27-51-26-33-9-6-19-44-33)37(24-29-10-13-32(14-11-29)31-7-4-3-5-8-31)40(50)47(2)36(25-30-12-15-34(41)35(42)23-30)39(49)45-22-18-28-16-20-43-21-17-28/h3-5,7-8,10-17,20-21,23,33,36-37,44H,6,9,18-19,22,24-27H2,1-2H3,(H,45,49).

What are the key properties of N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide?

N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide has a molecular weight of 697.83 g/mol, XLogP of 4.59, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide is sourced from PubChem (CID 20827530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).