5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile

C27H27FN8O4 — CID 118979297

IUPAC5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile
SMILESCCOc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H]5CCC(=O)N5)C[C@@H]4F)c(C#N)c3)n2)cn1
InChIInChI=1S/C27H27FN8O4/c1-2-39-24-8-4-18(13-30-24)33-27-32-15-31-25(35-27)16-3-6-21(17(11-16)12-29)40-22-9-10-36(14-19(22)28)26(38)20-5-7-23(37)34-20/h3-4,6,8,11,13,15,19-20,22H,2,5,7,9-10,14H2,1H3,(H,34,37)(H,31,32,33,35)/t19-,20-,22-/m0/s1
InChIKeyHPLAJCJEPOOJCG-ONTIZHBOSA-N
MW546.56 g/mol
LogP2.54
Rot. Bonds8

About 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile

5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 118979297) has the molecular formula C27H27FN8O4 and a molecular weight of 546.56 g/mol. Its IUPAC name is 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile
PubChem CID118979297
Molecular FormulaC27H27FN8O4
Molecular Weight546.56 g/mol
Exact Mass546.21
IUPAC Name5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile
SMILESCCOc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H]5CCC(=O)N5)C[C@@H]4F)c(C#N)c3)n2)cn1
InChIInChI=1S/C27H27FN8O4/c1-2-39-24-8-4-18(13-30-24)33-27-32-15-31-25(35-27)16-3-6-21(17(11-16)12-29)40-22-9-10-36(14-19(22)28)26(38)20-5-7-23(37)34-20/h3-4,6,8,11,13,15,19-20,22H,2,5,7,9-10,14H2,1H3,(H,34,37)(H,31,32,33,35)/t19-,20-,22-/m0/s1
InChIKeyHPLAJCJEPOOJCG-ONTIZHBOSA-N
XLogP2.54
TPSA155.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile (CID 118979297) is 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile is CCOc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H]5CCC(=O)N5)C[C@@H]4F)c(C#N)c3)n2)cn1.
What is the InChIKey of 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is HPLAJCJEPOOJCG-ONTIZHBOSA-N. The full InChI is InChI=1S/C27H27FN8O4/c1-2-39-24-8-4-18(13-30-24)33-27-32-15-31-25(35-27)16-3-6-21(17(11-16)12-29)40-22-9-10-36(14-19(22)28)26(38)20-5-7-23(37)34-20/h3-4,6,8,11,13,15,19-20,22H,2,5,7,9-10,14H2,1H3,(H,34,37)(H,31,32,33,35)/t19-,20-,22-/m0/s1.
What are the key properties of 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile?
5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 546.56 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).