[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone

C50H48ClF2N11O4 — CID 144903024

About [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 144903024) has the molecular formula C50H48ClF2N11O4 and a molecular weight of 940.46 g/mol. Its IUPAC name is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 144903024
• Molecular Formula: C50H48ClF2N11O4
• Molecular Weight: 940.46 g/mol
• Exact Mass: 939.35
• IUPAC Name: [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(-c2nccc(C3CCN(C(=O)c4cc(F)cc(C)c4-n4nccn4)[C@H](CNc4nc5ccccc5o4)[C@@H]3C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(Cl)cc3o2)c1F
• InChI: InChI=1S/C50H48ClF2N11O4/c1-27-8-7-20-62(39(27)25-55-50-61-38-14-12-31(51)23-42(38)68-50)48(66)43-34(13-11-28(2)44(43)53)46-54-17-15-36(59-46)33-16-21-63(40(30(33)4)26-56-49-60-37-9-5-6-10-41(37)67-49)47(65)35-24-32(52)22-29(3)45(35)64-57-18-19-58-64/h5-6,9-15,17-19,22-24,27,30,33,39-40H,7-8,16,20-21,25-26H2,1-4H3,(H,55,61)(H,56,60)/t27-,30-,33?,39-,40-/m1/s1
• InChIKey: XZXZEWMXYBRLBT-PXKCSCIHSA-N
• XLogP: 9.65
• TPSA: 173.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.46
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone (CID 144903024) is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-c2nccc(C3CCN(C(=O)c4cc(F)cc(C)c4-n4nccn4)[C@H](CNc4nc5ccccc5o4)[C@@H]3C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(Cl)cc3o2)c1F.

What is the InChIKey of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is XZXZEWMXYBRLBT-PXKCSCIHSA-N. The full InChI is InChI=1S/C50H48ClF2N11O4/c1-27-8-7-20-62(39(27)25-55-50-61-38-14-12-31(51)23-42(38)68-50)48(66)43-34(13-11-28(2)44(43)53)46-54-17-15-36(59-46)33-16-21-63(40(30(33)4)26-56-49-60-37-9-5-6-10-41(37)67-49)47(65)35-24-32(52)22-29(3)45(35)64-57-18-19-58-64/h5-6,9-15,17-19,22-24,27,30,33,39-40H,7-8,16,20-21,25-26H2,1-4H3,(H,55,61)(H,56,60)/t27-,30-,33?,39-,40-/m1/s1.

What are the key properties of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone?

[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 940.46 g/mol, XLogP of 9.65, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-4-[2-[2-[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-3-fluoro-4-methylphenyl]pyrimidin-4-yl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 144903024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).