[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone

C47H49ClF3N13O3 — CID 134408477

About [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone

[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone (PubChem CID 134408477) has the molecular formula C47H49ClF3N13O3 and a molecular weight of 936.44 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone
• PubChem CID: 134408477
• Molecular Formula: C47H49ClF3N13O3
• Molecular Weight: 936.44 g/mol
• Exact Mass: 935.37
• IUPAC Name: [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone
• SMILES: Cc1cnc(-c2cnn(CC3CCN(C(=O)c4cc(C)cnc4-n4nccn4)[C@H](CNc4ccc(C(F)(F)F)cn4)[C@@H]3C)c2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3cc(Cl)ccc3o2)c1
• InChI: InChI=1S/C47H49ClF3N13O3/c1-27-16-35(44(65)62-14-5-6-29(3)38(62)23-56-46-60-37-18-34(48)8-9-40(37)67-46)42(54-19-27)32-21-59-61(26-32)25-31-11-15-63(45(66)36-17-28(2)20-55-43(36)64-57-12-13-58-64)39(30(31)4)24-53-41-10-7-33(22-52-41)47(49,50)51/h7-10,12-13,16-22,26,29-31,38-39H,5-6,11,14-15,23-25H2,1-4H3,(H,52,53)(H,56,60)/t29-,30-,31?,38-,39-/m1/s1
• InChIKey: IIMMYBCZCFTNCN-DQUYLJMASA-N
• XLogP: 8.38
• TPSA: 177.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.44
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone?

The IUPAC name of [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone (CID 134408477) is [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone.

What is the SMILES notation for [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone?

The canonical SMILES for [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone is Cc1cnc(-c2cnn(CC3CCN(C(=O)c4cc(C)cnc4-n4nccn4)[C@H](CNc4ccc(C(F)(F)F)cn4)[C@@H]3C)c2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3cc(Cl)ccc3o2)c1.

What is the InChIKey of [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone?

The InChIKey is IIMMYBCZCFTNCN-DQUYLJMASA-N. The full InChI is InChI=1S/C47H49ClF3N13O3/c1-27-16-35(44(65)62-14-5-6-29(3)38(62)23-56-46-60-37-18-34(48)8-9-40(37)67-46)42(54-19-27)32-21-59-61(26-32)25-31-11-15-63(45(66)36-17-28(2)20-55-43(36)64-57-12-13-58-64)39(30(31)4)24-53-41-10-7-33(22-52-41)47(49,50)51/h7-10,12-13,16-22,26,29-31,38-39H,5-6,11,14-15,23-25H2,1-4H3,(H,52,53)(H,56,60)/t29-,30-,31?,38-,39-/m1/s1.

What are the key properties of [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone?

[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone has a molecular weight of 936.44 g/mol, XLogP of 8.38, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-[1-[[(2S,3R)-3-methyl-1-[5-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]pyrazol-4-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 134408477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).