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

C25H30F4N4O — CID 156899151

IUPAC(3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1ccc(F)cc1-c1cc(C(F)(F)F)c(NC2C[C@@H]3CN(CC4COCC4C)C[C@@H]3C2)nn1
InChIInChI=1S/C25H30F4N4O/c1-14-3-4-19(26)7-21(14)23-8-22(25(27,28)29)24(32-31-23)30-20-5-16-9-33(10-17(16)6-20)11-18-13-34-12-15(18)2/h3-4,7-8,15-18,20H,5-6,9-13H2,1-2H3,(H,30,32)/t15?,16-,17+,18?,20?
InChIKeySCZDDWZXJKRAFP-QBZDVNTPSA-N
MW478.53 g/mol
LogP5.01
Rot. Bonds5

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

(3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 156899151) has the molecular formula C25H30F4N4O and a molecular weight of 478.53 g/mol. Its IUPAC name is (3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID156899151
Molecular FormulaC25H30F4N4O
Molecular Weight478.53 g/mol
Exact Mass478.24
IUPAC Name(3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1ccc(F)cc1-c1cc(C(F)(F)F)c(NC2C[C@@H]3CN(CC4COCC4C)C[C@@H]3C2)nn1
InChIInChI=1S/C25H30F4N4O/c1-14-3-4-19(26)7-21(14)23-8-22(25(27,28)29)24(32-31-23)30-20-5-16-9-33(10-17(16)6-20)11-18-13-34-12-15(18)2/h3-4,7-8,15-18,20H,5-6,9-13H2,1-2H3,(H,30,32)/t15?,16-,17+,18?,20?
InChIKeySCZDDWZXJKRAFP-QBZDVNTPSA-N
XLogP5.01
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)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 (3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 156899151) is (3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cc1ccc(F)cc1-c1cc(C(F)(F)F)c(NC2C[C@@H]3CN(CC4COCC4C)C[C@@H]3C2)nn1.
What is the InChIKey of (3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is SCZDDWZXJKRAFP-QBZDVNTPSA-N. The full InChI is InChI=1S/C25H30F4N4O/c1-14-3-4-19(26)7-21(14)23-8-22(25(27,28)29)24(32-31-23)30-20-5-16-9-33(10-17(16)6-20)11-18-13-34-12-15(18)2/h3-4,7-8,15-18,20H,5-6,9-13H2,1-2H3,(H,30,32)/t15?,16-,17+,18?,20?.
What are the key properties of (3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 478.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 156899151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).