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

C50H44ClF3N10O4 — CID 144902921

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

[(2S,3S)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 144902921) has the molecular formula C50H44ClF3N10O4 and a molecular weight of 941.42 g/mol. Its IUPAC name is [(2S,3S)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(2S,3S)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 144902921
• Molecular Formula: C50H44ClF3N10O4
• Molecular Weight: 941.42 g/mol
• Exact Mass: 940.32
• IUPAC Name: [(2S,3S)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
• SMILES: C[C@@H]1CCCN(C(=O)c2cc(F)ccc2-c2nccc(C[C@@H]3CCCN(C(=O)c4cc(F)ccc4-c4ncccn4)[C@@H]3CNc3nc4ccc(Cl)cc4o3)n2)[C@@H]1CNc1nc2cc(F)ccc2o1
• InChI: InChI=1S/C50H44ClF3N10O4/c1-28-5-2-19-63(41(28)26-58-50-62-40-25-33(54)10-14-43(40)67-50)47(65)38-24-32(53)9-12-36(38)46-57-18-15-34(60-46)21-29-6-3-20-64(42(29)27-59-49-61-39-13-7-30(51)22-44(39)68-49)48(66)37-23-31(52)8-11-35(37)45-55-16-4-17-56-45/h4,7-18,22-25,28-29,41-42H,2-3,5-6,19-21,26-27H2,1H3,(H,58,62)(H,59,61)/t28-,29+,41-,42-/m1/s1
• InChIKey: KNBJHJRISZOJHS-QXSPLOFYSA-N
• XLogP: 9.88
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.42
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(2S,3S)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 144902921) is [(2S,3S)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.

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

The canonical SMILES for [(2S,3S)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is C[C@@H]1CCCN(C(=O)c2cc(F)ccc2-c2nccc(C[C@@H]3CCCN(C(=O)c4cc(F)ccc4-c4ncccn4)[C@@H]3CNc3nc4ccc(Cl)cc4o3)n2)[C@@H]1CNc1nc2cc(F)ccc2o1.

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

The InChIKey is KNBJHJRISZOJHS-QXSPLOFYSA-N. The full InChI is InChI=1S/C50H44ClF3N10O4/c1-28-5-2-19-63(41(28)26-58-50-62-40-25-33(54)10-14-43(40)67-50)47(65)38-24-32(53)9-12-36(38)46-57-18-15-34(60-46)21-29-6-3-20-64(42(29)27-59-49-61-39-13-7-30(51)22-44(39)68-49)48(66)37-23-31(52)8-11-35(37)45-55-16-4-17-56-45/h4,7-18,22-25,28-29,41-42H,2-3,5-6,19-21,26-27H2,1H3,(H,58,62)(H,59,61)/t28-,29+,41-,42-/m1/s1.

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

[(2S,3S)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 941.42 g/mol, XLogP of 9.88, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-[[2-[4-fluoro-2-[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]phenyl]pyrimidin-4-yl]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 144902921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).