1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide

C40H37F5N8O4 — CID 122647285

About 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide

1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide (PubChem CID 122647285) has the molecular formula C40H37F5N8O4 and a molecular weight of 788.78 g/mol. Its IUPAC name is 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
• PubChem CID: 122647285
• Molecular Formula: C40H37F5N8O4
• Molecular Weight: 788.78 g/mol
• Exact Mass: 788.29
• IUPAC Name: 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
• SMILES: CCc1ncc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(F)c(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3cnc(CC)nc3)c2)cn1
• InChI: InChI=1S/C40H37F5N8O4/c1-5-35-46-18-29(19-47-35)52(3)39(56)33(13-22-9-25(41)16-26(42)10-22)50-37(54)24-7-8-32(45)31(15-24)38(55)51-34(14-23-11-27(43)17-28(44)12-23)40(57)53(4)30-20-48-36(6-2)49-21-30/h7-12,15-21,33-34H,5-6,13-14H2,1-4H3,(H,50,54)(H,51,55)/t33-,34-/m0/s1
• InChIKey: MBWOLOLZOWGYQP-HEVIKAOCSA-N
• XLogP: 5.10
• TPSA: 150.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.78
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide (CID 122647285) is 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide is CCc1ncc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(F)c(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3cnc(CC)nc3)c2)cn1.

What is the InChIKey of 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?

The InChIKey is MBWOLOLZOWGYQP-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H37F5N8O4/c1-5-35-46-18-29(19-47-35)52(3)39(56)33(13-22-9-25(41)16-26(42)10-22)50-37(54)24-7-8-32(45)31(15-24)38(55)51-34(14-23-11-27(43)17-28(44)12-23)40(57)53(4)30-20-48-36(6-2)49-21-30/h7-12,15-21,33-34H,5-6,13-14H2,1-4H3,(H,50,54)(H,51,55)/t33-,34-/m0/s1.

What are the key properties of 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?

1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide has a molecular weight of 788.78 g/mol, XLogP of 5.10, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide is sourced from PubChem (CID 122647285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).