N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide

C28H29F3N6O2 — CID 90114372

About N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide

N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 90114372) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
• PubChem CID: 90114372
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
• SMILES: C[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1(C)C)c1cccc(OC(F)F)c1
• InChI: InChI=1S/C28H29F3N6O2/c1-17(19-5-4-6-21(13-19)39-26(30)31)34-27(38)37-12-11-36(15-28(37,2)3)25-22-14-23(35-24(22)32-16-33-25)18-7-9-20(29)10-8-18/h4-10,13-14,16-17,26H,11-12,15H2,1-3H3,(H,34,38)(H,32,33,35)/t17-/m0/s1
• InChIKey: JORITSIRSSPSJW-KRWDZBQOSA-N
• XLogP: 5.74
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

The IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (CID 90114372) is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1(C)C)c1cccc(OC(F)F)c1.

What is the InChIKey of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

The InChIKey is JORITSIRSSPSJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-17(19-5-4-6-21(13-19)39-26(30)31)34-27(38)37-12-11-36(15-28(37,2)3)25-22-14-23(35-24(22)32-16-33-25)18-7-9-20(29)10-8-18/h4-10,13-14,16-17,26H,11-12,15H2,1-3H3,(H,34,38)(H,32,33,35)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 90114372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).