(3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

C36H45FN8O2 — CID 176719749

IUPAC(3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCC(C)[C@@H](C1CC(N2C[C@H]3COC[C@H]3C2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3nnccc3C3CC3)C2)C1
InChIInChI=1S/C36H45FN8O2/c1-22(2)33(24-11-28(12-24)44-14-25-16-46-17-26(25)15-44)45-19-36(20-45)8-10-43(18-36)34-35(42-40-21-38-34)47-31-6-5-27(37)13-30(31)32-29(23-3-4-23)7-9-39-41-32/h5-7,9,13,21-26,28,33H,3-4,8,10-12,14-20H2,1-2H3/t24?,25-,26+,28?,33-/m0/s1
InChIKeyWSEFQPZVIWWNNP-SCTUBOPSSA-N
MW640.81 g/mol
LogP5.03
Rot. Bonds9

About (3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

(3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (PubChem CID 176719749) has the molecular formula C36H45FN8O2 and a molecular weight of 640.81 g/mol. Its IUPAC name is (3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
PubChem CID176719749
Molecular FormulaC36H45FN8O2
Molecular Weight640.81 g/mol
Exact Mass640.36
IUPAC Name(3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCC(C)[C@@H](C1CC(N2C[C@H]3COC[C@H]3C2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3nnccc3C3CC3)C2)C1
InChIInChI=1S/C36H45FN8O2/c1-22(2)33(24-11-28(12-24)44-14-25-16-46-17-26(25)15-44)45-19-36(20-45)8-10-43(18-36)34-35(42-40-21-38-34)47-31-6-5-27(37)13-30(31)32-29(23-3-4-23)7-9-39-41-32/h5-7,9,13,21-26,28,33H,3-4,8,10-12,14-20H2,1-2H3/t24?,25-,26+,28?,33-/m0/s1
InChIKeyWSEFQPZVIWWNNP-SCTUBOPSSA-N
XLogP5.03
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (CID 176719749) is (3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is CC(C)[C@@H](C1CC(N2C[C@H]3COC[C@H]3C2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3nnccc3C3CC3)C2)C1.
What is the InChIKey of (3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The InChIKey is WSEFQPZVIWWNNP-SCTUBOPSSA-N. The full InChI is InChI=1S/C36H45FN8O2/c1-22(2)33(24-11-28(12-24)44-14-25-16-46-17-26(25)15-44)45-19-36(20-45)8-10-43(18-36)34-35(42-40-21-38-34)47-31-6-5-27(37)13-30(31)32-29(23-3-4-23)7-9-39-41-32/h5-7,9,13,21-26,28,33H,3-4,8,10-12,14-20H2,1-2H3/t24?,25-,26+,28?,33-/m0/s1.
What are the key properties of (3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
(3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole has a molecular weight of 640.81 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[3-[(1S)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is sourced from PubChem (CID 176719749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).