7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane

C35H45FN8O2 — CID 176719967

IUPAC7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane
SMILESCC(C)C(C1CCN(CC2COC2)CC1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3nccnc3C3CC3)C2)C1
InChIInChI=1S/C35H45FN8O2/c1-23(2)32(26-7-12-42(13-8-26)16-24-17-45-18-24)44-20-35(21-44)9-14-43(19-35)33-34(41-40-22-39-33)46-29-6-5-27(36)15-28(29)31-30(25-3-4-25)37-10-11-38-31/h5-6,10-11,15,22-26,32H,3-4,7-9,12-14,16-21H2,1-2H3
InChIKeyQRSIXKAIQAEPEZ-UHFFFAOYSA-N
MW628.80 g/mol
LogP5.03
Rot. Bonds10

About 7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane

7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane (PubChem CID 176719967) has the molecular formula C35H45FN8O2 and a molecular weight of 628.80 g/mol. Its IUPAC name is 7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane
PubChem CID176719967
Molecular FormulaC35H45FN8O2
Molecular Weight628.80 g/mol
Exact Mass628.36
IUPAC Name7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane
SMILESCC(C)C(C1CCN(CC2COC2)CC1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3nccnc3C3CC3)C2)C1
InChIInChI=1S/C35H45FN8O2/c1-23(2)32(26-7-12-42(13-8-26)16-24-17-45-18-24)44-20-35(21-44)9-14-43(19-35)33-34(41-40-22-39-33)46-29-6-5-27(36)15-28(29)31-30(25-3-4-25)37-10-11-38-31/h5-6,10-11,15,22-26,32H,3-4,7-9,12-14,16-21H2,1-2H3
InChIKeyQRSIXKAIQAEPEZ-UHFFFAOYSA-N
XLogP5.03
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane?
The IUPAC name of 7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane (CID 176719967) is 7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane is CC(C)C(C1CCN(CC2COC2)CC1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3nccnc3C3CC3)C2)C1.
What is the InChIKey of 7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane?
The InChIKey is QRSIXKAIQAEPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN8O2/c1-23(2)32(26-7-12-42(13-8-26)16-24-17-45-18-24)44-20-35(21-44)9-14-43(19-35)33-34(41-40-22-39-33)46-29-6-5-27(36)15-28(29)31-30(25-3-4-25)37-10-11-38-31/h5-6,10-11,15,22-26,32H,3-4,7-9,12-14,16-21H2,1-2H3.
What are the key properties of 7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane?
7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane has a molecular weight of 628.80 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[2-(3-cyclopropylpyrazin-2-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[2-methyl-1-[1-(oxetan-3-ylmethyl)piperidin-4-yl]propyl]-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 176719967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).