N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide

C28H31F3N8O3 — CID 54673827

About N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide

N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide (PubChem CID 54673827) has the molecular formula C28H31F3N8O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide
• PubChem CID: 54673827
• Molecular Formula: C28H31F3N8O3
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.25
• IUPAC Name: N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide
• SMILES: CCc1cnc(N2CCC(n3cc(F)c4c(Nc5cc(F)c(C(=O)N(C)C[C@H](O)CO)cc5F)ncnc43)CC2)nc1
• InChI: InChI=1S/C28H31F3N8O3/c1-3-16-10-32-28(33-11-16)38-6-4-17(5-7-38)39-13-22(31)24-25(34-15-35-26(24)39)36-23-9-20(29)19(8-21(23)30)27(42)37(2)12-18(41)14-40/h8-11,13,15,17-18,40-41H,3-7,12,14H2,1-2H3,(H,34,35,36)/t18-/m0/s1
• InChIKey: BYBWXZJJJODYGO-SFHVURJKSA-N
• XLogP: 3.21
• TPSA: 132.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide?

The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide (CID 54673827) is N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide.

What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide?

The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide is CCc1cnc(N2CCC(n3cc(F)c4c(Nc5cc(F)c(C(=O)N(C)C[C@H](O)CO)cc5F)ncnc43)CC2)nc1.

What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide?

The InChIKey is BYBWXZJJJODYGO-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31F3N8O3/c1-3-16-10-32-28(33-11-16)38-6-4-17(5-7-38)39-13-22(31)24-25(34-15-35-26(24)39)36-23-9-20(29)19(8-21(23)30)27(42)37(2)12-18(41)14-40/h8-11,13,15,17-18,40-41H,3-7,12,14H2,1-2H3,(H,34,35,36)/t18-/m0/s1.

What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide?

N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide has a molecular weight of 584.60 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2,3-dihydroxypropyl]-4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 54673827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).