tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C32H34F2N6O3 — CID 66823606

About tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 66823606) has the molecular formula C32H34F2N6O3 and a molecular weight of 588.66 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 66823606
• Molecular Formula: C32H34F2N6O3
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.27
• IUPAC Name: tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C32H34F2N6O3/c1-32(2,3)43-31(42)38-11-9-23(10-12-38)40-17-24(28-29(35)36-18-37-30(28)40)19-4-7-26-20(14-19)8-13-39(26)27(41)16-21-15-22(33)5-6-25(21)34/h4-7,14-15,17-18,23H,8-13,16H2,1-3H3,(H2,35,36,37)
• InChIKey: QOQCYZQJKYVWAR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 66823606) is tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c3c(N)ncnc32)CC1.

What is the InChIKey of tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is QOQCYZQJKYVWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O3/c1-32(2,3)43-31(42)38-11-9-23(10-12-38)40-17-24(28-29(35)36-18-37-30(28)40)19-4-7-26-20(14-19)8-13-39(26)27(41)16-21-15-22(33)5-6-25(21)34/h4-7,14-15,17-18,23H,8-13,16H2,1-3H3,(H2,35,36,37).

What are the key properties of tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 588.66 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-amino-5-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66823606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).