1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide

C40H35F5N6O4 — CID 134344846

About 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide

1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide (PubChem CID 134344846) has the molecular formula C40H35F5N6O4 and a molecular weight of 758.75 g/mol. Its IUPAC name is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
• PubChem CID: 134344846
• Molecular Formula: C40H35F5N6O4
• Molecular Weight: 758.75 g/mol
• Exact Mass: 758.26
• IUPAC Name: 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
• SMILES: Cc1ccc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(C)nc3)ccc2F)cn1
• InChI: InChI=1S/C40H35F5N6O4/c1-22-5-8-31(20-46-22)50(3)39(54)35(15-24-11-27(41)18-28(42)12-24)48-37(52)26-7-10-34(45)33(17-26)38(53)49-36(16-25-13-29(43)19-30(44)14-25)40(55)51(4)32-9-6-23(2)47-21-32/h5-14,17-21,35-36H,15-16H2,1-4H3,(H,48,52)(H,49,53)/t35-,36?/m0/s1
• InChIKey: HEJBTZDUWRBKGA-TYIYNAFKSA-N
• XLogP: 5.80
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.75
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide (CID 134344846) is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide is Cc1ccc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(C)nc3)ccc2F)cn1.

What is the InChIKey of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?

The InChIKey is HEJBTZDUWRBKGA-TYIYNAFKSA-N. The full InChI is InChI=1S/C40H35F5N6O4/c1-22-5-8-31(20-46-22)50(3)39(54)35(15-24-11-27(41)18-28(42)12-24)48-37(52)26-7-10-34(45)33(17-26)38(53)49-36(16-25-13-29(43)19-30(44)14-25)40(55)51(4)32-9-6-23(2)47-21-32/h5-14,17-21,35-36H,15-16H2,1-4H3,(H,48,52)(H,49,53)/t35-,36?/m0/s1.

What are the key properties of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?

1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide has a molecular weight of 758.75 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide is sourced from PubChem (CID 134344846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).