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

C23H32F5N5O — CID 156899259

IUPAC(3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFC1(F)CCCN(c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)C1
InChIInChI=1S/C23H32F5N5O/c24-22(25)4-1-5-33(14-22)20-10-19(23(26,27)28)21(31-30-20)29-18-8-16-12-32(13-17(16)9-18)11-15-2-6-34-7-3-15/h10,15-18H,1-9,11-14H2,(H,29,31)/t16-,17+,18?
InChIKeyJHFBOPLOUNGHQA-JWTNVVGKSA-N
MW489.53 g/mol
LogP4.28
Rot. Bonds5

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

(3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-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 156899259) has the molecular formula C23H32F5N5O and a molecular weight of 489.53 g/mol. Its IUPAC name is (3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-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,6aR)-N-[6-(3,3-difluoropiperidin-1-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID156899259
Molecular FormulaC23H32F5N5O
Molecular Weight489.53 g/mol
Exact Mass489.25
IUPAC Name(3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFC1(F)CCCN(c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)C1
InChIInChI=1S/C23H32F5N5O/c24-22(25)4-1-5-33(14-22)20-10-19(23(26,27)28)21(31-30-20)29-18-8-16-12-32(13-17(16)9-18)11-15-2-6-34-7-3-15/h10,15-18H,1-9,11-14H2,(H,29,31)/t16-,17+,18?
InChIKeyJHFBOPLOUNGHQA-JWTNVVGKSA-N
XLogP4.28
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-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,6aR)-N-[6-(3,3-difluoropiperidin-1-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,6aR)-N-[6-(3,3-difluoropiperidin-1-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 156899259) is (3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-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,6aR)-N-[6-(3,3-difluoropiperidin-1-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,6aR)-N-[6-(3,3-difluoropiperidin-1-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is FC1(F)CCCN(c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)C1.
What is the InChIKey of (3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-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 JHFBOPLOUNGHQA-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H32F5N5O/c24-22(25)4-1-5-33(14-22)20-10-19(23(26,27)28)21(31-30-20)29-18-8-16-12-32(13-17(16)9-18)11-15-2-6-34-7-3-15/h10,15-18H,1-9,11-14H2,(H,29,31)/t16-,17+,18?.
What are the key properties of (3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-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 489.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[6-(3,3-difluoropiperidin-1-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 156899259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).