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

C24H23F4N5 — CID 156899383

IUPAC(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFc1cccc(-c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(Cc5ccccn5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C24H23F4N5/c25-18-5-3-4-15(8-18)22-11-21(24(26,27)28)23(32-31-22)30-20-9-16-12-33(13-17(16)10-20)14-19-6-1-2-7-29-19/h1-8,11,16-17,20H,9-10,12-14H2,(H,30,32)/t16-,17+,20?
InChIKeyAKGILPLJCFALKG-XEWABKELSA-N
MW457.48 g/mol
LogP5.02
Rot. Bonds5

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

(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 156899383) has the molecular formula C24H23F4N5 and a molecular weight of 457.48 g/mol. Its IUPAC name is (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID156899383
Molecular FormulaC24H23F4N5
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC Name(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFc1cccc(-c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(Cc5ccccn5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C24H23F4N5/c25-18-5-3-4-15(8-18)22-11-21(24(26,27)28)23(32-31-22)30-20-9-16-12-33(13-17(16)10-20)14-19-6-1-2-7-29-19/h1-8,11,16-17,20H,9-10,12-14H2,(H,30,32)/t16-,17+,20?
InChIKeyAKGILPLJCFALKG-XEWABKELSA-N
XLogP5.02
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-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 (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 156899383) is (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Fc1cccc(-c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(Cc5ccccn5)C[C@@H]4C3)nn2)c1.
What is the InChIKey of (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is AKGILPLJCFALKG-XEWABKELSA-N. The full InChI is InChI=1S/C24H23F4N5/c25-18-5-3-4-15(8-18)22-11-21(24(26,27)28)23(32-31-22)30-20-9-16-12-33(13-17(16)10-20)14-19-6-1-2-7-29-19/h1-8,11,16-17,20H,9-10,12-14H2,(H,30,32)/t16-,17+,20?.
What are the key properties of (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 457.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 156899383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).