tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate

C25H33F3N4O5 — CID 126583202

About tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate

tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 126583202) has the molecular formula C25H33F3N4O5 and a molecular weight of 526.56 g/mol. Its IUPAC name is tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
• PubChem CID: 126583202
• Molecular Formula: C25H33F3N4O5
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.24
• IUPAC Name: tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2cn(CCCO)c3nccc(C(F)(F)F)c23)C2CC2)C1
• InChI: InChI=1S/C25H33F3N4O5/c1-24(2,3)37-23(35)31-10-12-36-19(15-31)22(34)32(17-5-6-17)14-16-13-30(9-4-11-33)21-20(16)18(7-8-29-21)25(26,27)28/h7-8,13,17,19,33H,4-6,9-12,14-15H2,1-3H3
• InChIKey: XYGBPTZIWGIQPX-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (CID 126583202) is tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2cn(CCCO)c3nccc(C(F)(F)F)c23)C2CC2)C1.

What is the InChIKey of tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The InChIKey is XYGBPTZIWGIQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O5/c1-24(2,3)37-23(35)31-10-12-36-19(15-31)22(34)32(17-5-6-17)14-16-13-30(9-4-11-33)21-20(16)18(7-8-29-21)25(26,27)28/h7-8,13,17,19,33H,4-6,9-12,14-15H2,1-3H3.

What are the key properties of tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 526.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[cyclopropyl-[[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 126583202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).