(2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol

C92H116F4N32O8 — CID 157221967

About (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol

(2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol (PubChem CID 157221967) has the molecular formula C92H116F4N32O8 and a molecular weight of 1874.15 g/mol. Its IUPAC name is (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol.

Molecular Properties

• Compound Name: (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol
• PubChem CID: 157221967
• Molecular Formula: C92H116F4N32O8
• Molecular Weight: 1874.15 g/mol
• Exact Mass: 1872.96
• IUPAC Name: (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol
• SMILES: COc1cc2nc(N)n3nc([C@@H]4CC[C@H](C)N(c5cnn([C@H](C)[C@@H](C)O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@H]4CC[C@@H](C)N(c5cnn([C@@H](C)[C@H](C)O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@H]4CC[C@@H](C)N(c5cnn([C@H](C)[C@@H](C)O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@H]4CC[C@@H](C)N(c5cnn([C@H](C)[C@@H](C)O)c5)C4)nc3c2cc1F
• InChI: InChI=1S/4C23H29FN8O2/c4*1-12-5-6-15(10-30(12)16-9-26-31(11-16)13(2)14(3)33)21-28-22-17-7-18(24)20(34-4)8-19(17)27-23(25)32(22)29-21/h4*7-9,11-15,33H,5-6,10H2,1-4H3,(H2,25,27)/t2*12-,13+,14+,15+;2*12-,13-,14-,15+/m1011/s1
• InChIKey: ATCFTBWJCMESQE-JTRVBAJASA-N
• XLogP: 11.67
• TPSA: 478.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1874.15
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?

The IUPAC name of (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol (CID 157221967) is (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol.

What is the SMILES notation for (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?

The canonical SMILES for (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol is COc1cc2nc(N)n3nc([C@@H]4CC[C@H](C)N(c5cnn([C@H](C)[C@@H](C)O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@H]4CC[C@@H](C)N(c5cnn([C@@H](C)[C@H](C)O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@H]4CC[C@@H](C)N(c5cnn([C@H](C)[C@@H](C)O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@H]4CC[C@@H](C)N(c5cnn([C@H](C)[C@@H](C)O)c5)C4)nc3c2cc1F.

What is the InChIKey of (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?

The InChIKey is ATCFTBWJCMESQE-JTRVBAJASA-N. The full InChI is InChI=1S/4C23H29FN8O2/c4*1-12-5-6-15(10-30(12)16-9-26-31(11-16)13(2)14(3)33)21-28-22-17-7-18(24)20(34-4)8-19(17)27-23(25)32(22)29-21/h4*7-9,11-15,33H,5-6,10H2,1-4H3,(H2,25,27)/t2*12-,13+,14+,15+;2*12-,13-,14-,15+/m1011/s1.

What are the key properties of (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol?

(2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol has a molecular weight of 1874.15 g/mol, XLogP of 11.67, 20 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol;bis((2R,3R)-3-[4-[(2R,5S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol);(2R,3R)-3-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol is sourced from PubChem (CID 157221967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).