2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol

C37H49FN8O2 — CID 176720011

About 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol

2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol (PubChem CID 176720011) has the molecular formula C37H49FN8O2 and a molecular weight of 656.85 g/mol. Its IUPAC name is 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol
• PubChem CID: 176720011
• Molecular Formula: C37H49FN8O2
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.40
• IUPAC Name: 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol
• SMILES: CC(C)[C@H](C1CC(N2CC[C@H](C(C)(C)O)C2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
• InChI: InChI=1S/C37H49FN8O2/c1-23(2)33(25-13-28(14-25)44-11-9-26(17-44)36(3,4)47)46-19-37(20-46)10-12-45(18-37)34-35(43-42-22-41-34)48-31-8-7-27(38)15-29(31)30-16-39-21-40-32(30)24-5-6-24/h7-8,15-16,21-26,28,33,47H,5-6,9-14,17-20H2,1-4H3/t25?,26-,28?,33+/m0/s1
• InChIKey: NEFOVTPWOJRAIW-GTFBTSQOSA-N
• XLogP: 5.55
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol?

The IUPAC name of 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol (CID 176720011) is 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol.

What is the SMILES notation for 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol?

The canonical SMILES for 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol is CC(C)[C@H](C1CC(N2CC[C@H](C(C)(C)O)C2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1.

What is the InChIKey of 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol?

The InChIKey is NEFOVTPWOJRAIW-GTFBTSQOSA-N. The full InChI is InChI=1S/C37H49FN8O2/c1-23(2)33(25-13-28(14-25)44-11-9-26(17-44)36(3,4)47)46-19-37(20-46)10-12-45(18-37)34-35(43-42-22-41-34)48-31-8-7-27(38)15-29(31)30-16-39-21-40-32(30)24-5-6-24/h7-8,15-16,21-26,28,33,47H,5-6,9-14,17-20H2,1-4H3/t25?,26-,28?,33+/m0/s1.

What are the key properties of 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol?

2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol has a molecular weight of 656.85 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]pyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 176720011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).