1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

C50H59F2N11O5 — CID 161395646

About 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 161395646) has the molecular formula C50H59F2N11O5 and a molecular weight of 932.09 g/mol. Its IUPAC name is 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 161395646
• Molecular Formula: C50H59F2N11O5
• Molecular Weight: 932.09 g/mol
• Exact Mass: 931.47
• IUPAC Name: 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
• SMILES: Cc1ccc(NC(=O)Nc2cccc(CN3CCN(C(=O)N4CCC4)[C@H](C)C3)c2F)cn1.Cc1ccc(NC(=O)Nc2cccc(CN3CCN(C(=O)OCc4ccccc4)[C@H](C)C3)c2F)cn1
• InChI: InChI=1S/C27H30FN5O3.C23H29FN6O2/c1-19-11-12-23(15-29-19)30-26(34)31-24-10-6-9-22(25(24)28)17-32-13-14-33(20(2)16-32)27(35)36-18-21-7-4-3-5-8-21;1-16-7-8-19(13-25-16)26-22(31)27-20-6-3-5-18(21(20)24)15-28-11-12-30(17(2)14-28)23(32)29-9-4-10-29/h3-12,15,20H,13-14,16-18H2,1-2H3,(H2,30,31,34);3,5-8,13,17H,4,9-12,14-15H2,1-2H3,(H2,26,27,31)/t20-;17-/m11/s1
• InChIKey: VTOFUEPBBGTCNR-GPIYMFQDSA-N
• XLogP: 8.52
• TPSA: 167.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.09
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 161395646) is 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is Cc1ccc(NC(=O)Nc2cccc(CN3CCN(C(=O)N4CCC4)[C@H](C)C3)c2F)cn1.Cc1ccc(NC(=O)Nc2cccc(CN3CCN(C(=O)OCc4ccccc4)[C@H](C)C3)c2F)cn1.

What is the InChIKey of 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is VTOFUEPBBGTCNR-GPIYMFQDSA-N. The full InChI is InChI=1S/C27H30FN5O3.C23H29FN6O2/c1-19-11-12-23(15-29-19)30-26(34)31-24-10-6-9-22(25(24)28)17-32-13-14-33(20(2)16-32)27(35)36-18-21-7-4-3-5-8-21;1-16-7-8-19(13-25-16)26-22(31)27-20-6-3-5-18(21(20)24)15-28-11-12-30(17(2)14-28)23(32)29-9-4-10-29/h3-12,15,20H,13-14,16-18H2,1-2H3,(H2,30,31,34);3,5-8,13,17H,4,9-12,14-15H2,1-2H3,(H2,26,27,31)/t20-;17-/m11/s1.

What are the key properties of 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 932.09 g/mol, XLogP of 8.52, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 161395646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).