tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate

C28H32F3N7O4 — CID 162491495

About tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate

tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate (PubChem CID 162491495) has the molecular formula C28H32F3N7O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate
• PubChem CID: 162491495
• Molecular Formula: C28H32F3N7O4
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.25
• IUPAC Name: tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate
• SMILES: COC1CCN(C(=O)OC(C)(C)C)CC1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3nc(-c4c(C)noc4C)ccc23)n1
• InChI: InChI=1S/C28H32F3N7O4/c1-14-22(15(2)42-37-14)19-8-7-16-17(11-32-24(16)34-19)23-18(28(29,30)31)12-33-25(36-23)35-20-13-38(10-9-21(20)40-6)26(39)41-27(3,4)5/h7-8,11-12,20-21H,9-10,13H2,1-6H3,(H,32,34)(H,33,35,36)
• InChIKey: IMSIGJQDSLHIKV-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 131.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate (CID 162491495) is tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate is COC1CCN(C(=O)OC(C)(C)C)CC1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3nc(-c4c(C)noc4C)ccc23)n1.

What is the InChIKey of tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?

The InChIKey is IMSIGJQDSLHIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O4/c1-14-22(15(2)42-37-14)19-8-7-16-17(11-32-24(16)34-19)23-18(28(29,30)31)12-33-25(36-23)35-20-13-38(10-9-21(20)40-6)26(39)41-27(3,4)5/h7-8,11-12,20-21H,9-10,13H2,1-6H3,(H,32,34)(H,33,35,36).

What are the key properties of tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?

tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate has a molecular weight of 587.60 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 162491495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).