(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C26H31F3N6O — CID 156899216

IUPAC(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCn1cc2cc(-c3cc(C(F)(F)F)c(NC4C[C@@H]5CN(CC6CCOCC6)C[C@H]5C4)nn3)ccc2n1
InChIInChI=1S/C26H31F3N6O/c1-34-13-20-8-17(2-3-23(20)33-34)24-11-22(26(27,28)29)25(32-31-24)30-21-9-18-14-35(15-19(18)10-21)12-16-4-6-36-7-5-16/h2-3,8,11,13,16,18-19,21H,4-7,9-10,12,14-15H2,1H3,(H,30,32)/t18-,19-/m1/s1
InChIKeyRURQLFRSIXEFNZ-RTBURBONSA-N
MW500.57 g/mol
LogP4.60
Rot. Bonds5

About (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 156899216) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID156899216
Molecular FormulaC26H31F3N6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC Name(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCn1cc2cc(-c3cc(C(F)(F)F)c(NC4C[C@@H]5CN(CC6CCOCC6)C[C@H]5C4)nn3)ccc2n1
InChIInChI=1S/C26H31F3N6O/c1-34-13-20-8-17(2-3-23(20)33-34)24-11-22(26(27,28)29)25(32-31-24)30-21-9-18-14-35(15-19(18)10-21)12-16-4-6-36-7-5-16/h2-3,8,11,13,16,18-19,21H,4-7,9-10,12,14-15H2,1H3,(H,30,32)/t18-,19-/m1/s1
InChIKeyRURQLFRSIXEFNZ-RTBURBONSA-N
XLogP4.60
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS,6aS)-N-[6-(2-methylindazol-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 156899216) is (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cn1cc2cc(-c3cc(C(F)(F)F)c(NC4C[C@@H]5CN(CC6CCOCC6)C[C@H]5C4)nn3)ccc2n1.
What is the InChIKey of (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is RURQLFRSIXEFNZ-RTBURBONSA-N. The full InChI is InChI=1S/C26H31F3N6O/c1-34-13-20-8-17(2-3-23(20)33-34)24-11-22(26(27,28)29)25(32-31-24)30-21-9-18-14-35(15-19(18)10-21)12-16-4-6-36-7-5-16/h2-3,8,11,13,16,18-19,21H,4-7,9-10,12,14-15H2,1H3,(H,30,32)/t18-,19-/m1/s1.
What are the key properties of (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 500.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 156899216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).