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

C24H24F3N5O2S — CID 166793899

IUPAC(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESO=S(=O)(c1ccccc1)c1ccc(NC2C[C@@H]3CN(Cc4ncccc4C(F)(F)F)C[C@@H]3C2)nn1
InChIInChI=1S/C24H24F3N5O2S/c25-24(26,27)20-7-4-10-28-21(20)15-32-13-16-11-18(12-17(16)14-32)29-22-8-9-23(31-30-22)35(33,34)19-5-2-1-3-6-19/h1-10,16-18H,11-15H2,(H,29,30)/t16-,17+,18?
InChIKeyMQAHCGRLSGVCIR-JWTNVVGKSA-N
MW503.55 g/mol
LogP4.05
Rot. Bonds6

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

(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 166793899) has the molecular formula C24H24F3N5O2S and a molecular weight of 503.55 g/mol. Its IUPAC name is (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID166793899
Molecular FormulaC24H24F3N5O2S
Molecular Weight503.55 g/mol
Exact Mass503.16
IUPAC Name(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESO=S(=O)(c1ccccc1)c1ccc(NC2C[C@@H]3CN(Cc4ncccc4C(F)(F)F)C[C@@H]3C2)nn1
InChIInChI=1S/C24H24F3N5O2S/c25-24(26,27)20-7-4-10-28-21(20)15-32-13-16-11-18(12-17(16)14-32)29-22-8-9-23(31-30-22)35(33,34)19-5-2-1-3-6-19/h1-10,16-18H,11-15H2,(H,29,30)/t16-,17+,18?
InChIKeyMQAHCGRLSGVCIR-JWTNVVGKSA-N
XLogP4.05
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-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-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 166793899) is (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is O=S(=O)(c1ccccc1)c1ccc(NC2C[C@@H]3CN(Cc4ncccc4C(F)(F)F)C[C@@H]3C2)nn1.
What is the InChIKey of (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is MQAHCGRLSGVCIR-JWTNVVGKSA-N. The full InChI is InChI=1S/C24H24F3N5O2S/c25-24(26,27)20-7-4-10-28-21(20)15-32-13-16-11-18(12-17(16)14-32)29-22-8-9-23(31-30-22)35(33,34)19-5-2-1-3-6-19/h1-10,16-18H,11-15H2,(H,29,30)/t16-,17+,18?.
What are the key properties of (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 503.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 166793899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).