(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen

C27H37F3N6O — CID 156899213

IUPAC(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen
SMILESC1C[C@@H]2CN(CC3CCOCC3)C[C@@H]2C1.Cc1c(-c2cc(C(F)(F)F)c(N)nn2)ccc2nn(C)cc12.[H][H]
InChIInChI=1S/C14H12F3N5.C13H23NO.H2/c1-7-8(3-4-11-9(7)6-22(2)21-11)12-5-10(14(15,16)17)13(18)20-19-12;1-2-12-9-14(10-13(12)3-1)8-11-4-6-15-7-5-11;/h3-6H,1-2H3,(H2,18,20);11-13H,1-10H2;1H/t;12-,13+;
InChIKeyVWEBFZFMRCMAKA-HCYLLPEMSA-N
MW518.63 g/mol
LogP5.33
Rot. Bonds3

About (3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen

(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen (PubChem CID 156899213) has the molecular formula C27H37F3N6O and a molecular weight of 518.63 g/mol. Its IUPAC name is (3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen.

Molecular Properties

Compound Name(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen
PubChem CID156899213
Molecular FormulaC27H37F3N6O
Molecular Weight518.63 g/mol
Exact Mass518.30
IUPAC Name(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen
SMILESC1C[C@@H]2CN(CC3CCOCC3)C[C@@H]2C1.Cc1c(-c2cc(C(F)(F)F)c(N)nn2)ccc2nn(C)cc12.[H][H]
InChIInChI=1S/C14H12F3N5.C13H23NO.H2/c1-7-8(3-4-11-9(7)6-22(2)21-11)12-5-10(14(15,16)17)13(18)20-19-12;1-2-12-9-14(10-13(12)3-1)8-11-4-6-15-7-5-11;/h3-6H,1-2H3,(H2,18,20);11-13H,1-10H2;1H/t;12-,13+;
InChIKeyVWEBFZFMRCMAKA-HCYLLPEMSA-N
XLogP5.33
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen with MolForge

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Related Compounds

rel-VU6021625
CID 156493833
3-[6-(Difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 145105924
1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 145408795
(3aR,6aS)-N-[4-(difluoromethyl)-6-(2-methylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156474855
(3aS,6aR)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156474856
(3aS,6aS)-N-[4-(difluoromethyl)-6-(2-methylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156753884
(3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156753905
(3S,3aS,5S,6aS)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899150
(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899159
(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899202
(3aS,6aR)-N-[6-(1-methylindol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899203
(3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899208

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen?
The IUPAC name of (3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen (CID 156899213) is (3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen.
What is the SMILES notation for (3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen?
The canonical SMILES for (3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen is C1C[C@@H]2CN(CC3CCOCC3)C[C@@H]2C1.Cc1c(-c2cc(C(F)(F)F)c(N)nn2)ccc2nn(C)cc12.[H][H].
What is the InChIKey of (3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen?
The InChIKey is VWEBFZFMRCMAKA-HCYLLPEMSA-N. The full InChI is InChI=1S/C14H12F3N5.C13H23NO.H2/c1-7-8(3-4-11-9(7)6-22(2)21-11)12-5-10(14(15,16)17)13(18)20-19-12;1-2-12-9-14(10-13(12)3-1)8-11-4-6-15-7-5-11;/h3-6H,1-2H3,(H2,18,20);11-13H,1-10H2;1H/t;12-,13+;.
What are the key properties of (3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen?
(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen has a molecular weight of 518.63 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;6-(2,4-dimethylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-amine;molecular hydrogen is sourced from PubChem (CID 156899213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).