[(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone

C52H49F3N10O4 — CID 144902943

About [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone

[(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 144902943) has the molecular formula C52H49F3N10O4 and a molecular weight of 935.02 g/mol. Its IUPAC name is [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 144902943
• Molecular Formula: C52H49F3N10O4
• Molecular Weight: 935.02 g/mol
• Exact Mass: 934.39
• IUPAC Name: [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone
• SMILES: Cc1cc(C(=O)N2CCC[C@@H](Cc3ccnc(-c4cc(F)c(C)cc4C(=O)N4CCC[C@@H](C)[C@H]4CNc4nc5ccccc5o4)n3)[C@H]2CNc2nc3cc(F)ccc3o2)c(-c2ncccn2)cc1F
• InChI: InChI=1S/C52H49F3N10O4/c1-29-9-6-19-64(43(29)27-59-51-62-41-11-4-5-12-45(41)68-51)49(66)38-22-31(3)40(55)26-36(38)48-58-18-15-34(61-48)23-32-10-7-20-65(44(32)28-60-52-63-42-24-33(53)13-14-46(42)69-52)50(67)37-21-30(2)39(54)25-35(37)47-56-16-8-17-57-47/h4-5,8,11-18,21-22,24-26,29,32,43-44H,6-7,9-10,19-20,23,27-28H2,1-3H3,(H,59,62)(H,60,63)/t29-,32+,43-,44-/m1/s1
• InChIKey: FETQIMKXNKMLFD-NPQMTNFWSA-N
• XLogP: 9.85
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.02
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone?

The IUPAC name of [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 144902943) is [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone.

What is the SMILES notation for [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone?

The canonical SMILES for [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1cc(C(=O)N2CCC[C@@H](Cc3ccnc(-c4cc(F)c(C)cc4C(=O)N4CCC[C@@H](C)[C@H]4CNc4nc5ccccc5o4)n3)[C@H]2CNc2nc3cc(F)ccc3o2)c(-c2ncccn2)cc1F.

What is the InChIKey of [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone?

The InChIKey is FETQIMKXNKMLFD-NPQMTNFWSA-N. The full InChI is InChI=1S/C52H49F3N10O4/c1-29-9-6-19-64(43(29)27-59-51-62-41-11-4-5-12-45(41)68-51)49(66)38-22-31(3)40(55)26-36(38)48-58-18-15-34(61-48)23-32-10-7-20-65(44(32)28-60-52-63-42-24-33(53)13-14-46(42)69-52)50(67)37-21-30(2)39(54)25-35(37)47-56-16-8-17-57-47/h4-5,8,11-18,21-22,24-26,29,32,43-44H,6-7,9-10,19-20,23,27-28H2,1-3H3,(H,59,62)(H,60,63)/t29-,32+,43-,44-/m1/s1.

What are the key properties of [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone?

[(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 935.02 g/mol, XLogP of 9.85, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[[2-[2-[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidine-1-carbonyl]-5-fluoro-4-methylphenyl]pyrimidin-4-yl]methyl]-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]piperidin-1-yl]-(4-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 144902943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).