5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide

C48H36F10N10O3 — CID 158256407

About 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide

5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 158256407) has the molecular formula C48H36F10N10O3 and a molecular weight of 990.86 g/mol. Its IUPAC name is 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide
• PubChem CID: 158256407
• Molecular Formula: C48H36F10N10O3
• Molecular Weight: 990.86 g/mol
• Exact Mass: 990.28
• IUPAC Name: 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cncnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cncnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)ccc1F
• InChI: InChI=1S/C29H21F7N6O2.C19H15F3N4O/c30-14-3-12(4-15(31)7-14)5-21(24-18(9-38-11-39-24)13-1-2-20(32)17(6-13)28(37)44)40-22(43)10-42-26-23(25(41-42)27(33)34)16-8-19(16)29(26,35)36;20-12-3-10(4-13(21)7-12)5-17(23)18-15(8-25-9-26-18)11-1-2-16(22)14(6-11)19(24)27/h1-4,6-7,9,11,16,19,21,27H,5,8,10H2,(H2,37,44)(H,40,43);1-4,6-9,17H,5,23H2,(H2,24,27)/t16?,19?,21-;17-/m00/s1
• InChIKey: GHILOCUIOOKFSA-IUWBQFBVSA-N
• XLogP: 8.01
• TPSA: 210.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.86
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide?

The IUPAC name of 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide (CID 158256407) is 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide?

The canonical SMILES for 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cncnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cncnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)ccc1F.

What is the InChIKey of 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide?

The InChIKey is GHILOCUIOOKFSA-IUWBQFBVSA-N. The full InChI is InChI=1S/C29H21F7N6O2.C19H15F3N4O/c30-14-3-12(4-15(31)7-14)5-21(24-18(9-38-11-39-24)13-1-2-20(32)17(6-13)28(37)44)40-22(43)10-42-26-23(25(41-42)27(33)34)16-8-19(16)29(26,35)36;20-12-3-10(4-13(21)7-12)5-17(23)18-15(8-25-9-26-18)11-1-2-16(22)14(6-11)19(24)27/h1-4,6-7,9,11,16,19,21,27H,5,8,10H2,(H2,37,44)(H,40,43);1-4,6-9,17H,5,23H2,(H2,24,27)/t16?,19?,21-;17-/m00/s1.

What are the key properties of 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide?

5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 990.86 g/mol, XLogP of 8.01, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide;5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 158256407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).