(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol

C34H30F3N7O2 — CID 162491502

About (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol

(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (PubChem CID 162491502) has the molecular formula C34H30F3N7O2 and a molecular weight of 625.66 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
• PubChem CID: 162491502
• Molecular Formula: C34H30F3N7O2
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.24
• IUPAC Name: (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
• SMILES: Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1
• InChI: InChI=1S/C34H30F3N7O2/c1-21-28(20-46-42-21)30-13-12-26-27(19-44(32(26)40-30)24-10-6-3-7-11-24)31-29(34(35,36)37)15-38-33(41-31)39-23-14-25(45)18-43(17-23)16-22-8-4-2-5-9-22/h2-13,15,19-20,23,25,45H,14,16-18H2,1H3,(H,38,39,41)/t23-,25+/m0/s1
• InChIKey: UWBHTQQDZDPCLB-UKILVPOCSA-N
• XLogP: 6.51
• TPSA: 105.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?

The IUPAC name of (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (CID 162491502) is (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.

What is the SMILES notation for (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?

The canonical SMILES for (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1.

What is the InChIKey of (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?

The InChIKey is UWBHTQQDZDPCLB-UKILVPOCSA-N. The full InChI is InChI=1S/C34H30F3N7O2/c1-21-28(20-46-42-21)30-13-12-26-27(19-44(32(26)40-30)24-10-6-3-7-11-24)31-29(34(35,36)37)15-38-33(41-31)39-23-14-25(45)18-43(17-23)16-22-8-4-2-5-9-22/h2-13,15,19-20,23,25,45H,14,16-18H2,1H3,(H,38,39,41)/t23-,25+/m0/s1.

What are the key properties of (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?

(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol has a molecular weight of 625.66 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is sourced from PubChem (CID 162491502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).