tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

C33H37F2N5O5 — CID 90150436

About tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (PubChem CID 90150436) has the molecular formula C33H37F2N5O5 and a molecular weight of 621.69 g/mol. Its IUPAC name is tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
• PubChem CID: 90150436
• Molecular Formula: C33H37F2N5O5
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.28
• IUPAC Name: tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(C(F)F)n2C1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C33H37F2N5O5/c1-32(2,3)44-30(41)38-28-25-24(20-12-14-23(15-13-20)43-22-10-8-7-9-11-22)26(27(34)35)40(29(25)37-19-36-28)21-16-17-39(18-21)31(42)45-33(4,5)6/h7-15,19,21,27H,16-18H2,1-6H3,(H,36,37,38,41)
• InChIKey: QKFRIJVZVJVXEX-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (CID 90150436) is tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(C(F)F)n2C1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The InChIKey is QKFRIJVZVJVXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O5/c1-32(2,3)44-30(41)38-28-25-24(20-12-14-23(15-13-20)43-22-10-8-7-9-11-22)26(27(34)35)40(29(25)37-19-36-28)21-16-17-39(18-21)31(42)45-33(4,5)6/h7-15,19,21,27H,16-18H2,1-6H3,(H,36,37,38,41).

What are the key properties of tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate has a molecular weight of 621.69 g/mol, XLogP of 8.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90150436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).