(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine

C25H30F4N4O — CID 156899289

IUPAC(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine
SMILESCC1(Nc2nnc(-c3cccc(F)c3)cc2C(F)(F)F)C[C@H]2CN(CC3CCOCC3)C[C@H]2C1
InChIInChI=1S/C25H30F4N4O/c1-24(11-18-14-33(15-19(18)12-24)13-16-5-7-34-8-6-16)30-23-21(25(27,28)29)10-22(31-32-23)17-3-2-4-20(26)9-17/h2-4,9-10,16,18-19H,5-8,11-15H2,1H3,(H,30,32)/t18-,19+,24?
InChIKeyHKHSGNQIMYHPBM-QRQCMCJISA-N
MW478.53 g/mol
LogP5.24
Rot. Bonds5

About (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine

(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine (PubChem CID 156899289) has the molecular formula C25H30F4N4O and a molecular weight of 478.53 g/mol. Its IUPAC name is (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine
PubChem CID156899289
Molecular FormulaC25H30F4N4O
Molecular Weight478.53 g/mol
Exact Mass478.24
IUPAC Name(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine
SMILESCC1(Nc2nnc(-c3cccc(F)c3)cc2C(F)(F)F)C[C@H]2CN(CC3CCOCC3)C[C@H]2C1
InChIInChI=1S/C25H30F4N4O/c1-24(11-18-14-33(15-19(18)12-24)13-16-5-7-34-8-6-16)30-23-21(25(27,28)29)10-22(31-32-23)17-3-2-4-20(26)9-17/h2-4,9-10,16,18-19H,5-8,11-15H2,1H3,(H,30,32)/t18-,19+,24?
InChIKeyHKHSGNQIMYHPBM-QRQCMCJISA-N
XLogP5.24
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 ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine (CID 156899289) is (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine is CC1(Nc2nnc(-c3cccc(F)c3)cc2C(F)(F)F)C[C@H]2CN(CC3CCOCC3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine?
The InChIKey is HKHSGNQIMYHPBM-QRQCMCJISA-N. The full InChI is InChI=1S/C25H30F4N4O/c1-24(11-18-14-33(15-19(18)12-24)13-16-5-7-34-8-6-16)30-23-21(25(27,28)29)10-22(31-32-23)17-3-2-4-20(26)9-17/h2-4,9-10,16,18-19H,5-8,11-15H2,1H3,(H,30,32)/t18-,19+,24?.
What are the key properties of (3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine has a molecular weight of 478.53 g/mol, XLogP of 5.24, 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]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 156899289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).