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

C28H31F2N7O3 — CID 73389132

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

N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 73389132) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
• PubChem CID: 73389132
• Molecular Formula: C28H31F2N7O3
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
• SMILES: COc1cc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(OC(F)F)c5)C(C)(C)C4)ncnc3[nH]2)ccn1
• InChI: InChI=1S/C28H31F2N7O3/c1-17(18-6-5-7-20(12-18)40-26(29)30)34-27(38)37-11-10-36(15-28(37,2)3)25-21-14-22(35-24(21)32-16-33-25)19-8-9-31-23(13-19)39-4/h5-9,12-14,16-17,26H,10-11,15H2,1-4H3,(H,34,38)(H,32,33,35)/t17-/m0/s1
• InChIKey: MCUACSLCJHHJLT-KRWDZBQOSA-N
• XLogP: 5.00
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (CID 73389132) is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is COc1cc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(OC(F)F)c5)C(C)(C)C4)ncnc3[nH]2)ccn1.

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

The InChIKey is MCUACSLCJHHJLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-17(18-6-5-7-20(12-18)40-26(29)30)34-27(38)37-11-10-36(15-28(37,2)3)25-21-14-22(35-24(21)32-16-33-25)19-8-9-31-23(13-19)39-4/h5-9,12-14,16-17,26H,10-11,15H2,1-4H3,(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-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 73389132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).