tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C27H32ClF3N6O4 — CID 175604511

About tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 175604511) has the molecular formula C27H32ClF3N6O4 and a molecular weight of 597.04 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 175604511
• Molecular Formula: C27H32ClF3N6O4
• Molecular Weight: 597.04 g/mol
• Exact Mass: 596.21
• IUPAC Name: tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(Nc2ncc(C(F)(F)F)c(-c3cn(C(=O)OC(C)(C)C)c4nc(Cl)ccc34)n2)C1
• InChI: InChI=1S/C27H32ClF3N6O4/c1-25(2,3)40-23(38)36-11-7-8-15(13-36)33-22-32-12-18(27(29,30)31)20(35-22)17-14-37(24(39)41-26(4,5)6)21-16(17)9-10-19(28)34-21/h9-10,12,14-15H,7-8,11,13H2,1-6H3,(H,32,33,35)
• InChIKey: GCHRMTBIYSJTED-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.04
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 175604511) is tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ncc(C(F)(F)F)c(-c3cn(C(=O)OC(C)(C)C)c4nc(Cl)ccc34)n2)C1.

What is the InChIKey of tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is GCHRMTBIYSJTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N6O4/c1-25(2,3)40-23(38)36-11-7-8-15(13-36)33-22-32-12-18(27(29,30)31)20(35-22)17-14-37(24(39)41-26(4,5)6)21-16(17)9-10-19(28)34-21/h9-10,12,14-15H,7-8,11,13H2,1-6H3,(H,32,33,35).

What are the key properties of tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 597.04 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 175604511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).