(2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide

C19H28F3N5O — CID 123798243

IUPAC(2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)nn3)C[C@@H]21
InChIInChI=1S/C19H28F3N5O/c1-11(2)8-15(18(23)28)26(3)14-5-4-12-9-27(10-13(12)14)17-7-6-16(24-25-17)19(20,21)22/h6-7,11-15H,4-5,8-10H2,1-3H3,(H2,23,28)/t12-,13+,14+,15+/m1/s1
InChIKeyLRNMOSDSXMPGDZ-QPSCCSFWSA-N
MW399.46 g/mol
LogP2.54
Rot. Bonds6

About (2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide

(2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide (PubChem CID 123798243) has the molecular formula C19H28F3N5O and a molecular weight of 399.46 g/mol. Its IUPAC name is (2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
PubChem CID123798243
Molecular FormulaC19H28F3N5O
Molecular Weight399.46 g/mol
Exact Mass399.22
IUPAC Name(2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)nn3)C[C@@H]21
InChIInChI=1S/C19H28F3N5O/c1-11(2)8-15(18(23)28)26(3)14-5-4-12-9-27(10-13(12)14)17-7-6-16(24-25-17)19(20,21)22/h6-7,11-15H,4-5,8-10H2,1-3H3,(H2,23,28)/t12-,13+,14+,15+/m1/s1
InChIKeyLRNMOSDSXMPGDZ-QPSCCSFWSA-N
XLogP2.54
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide (CID 123798243) is (2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)nn3)C[C@@H]21.
What is the InChIKey of (2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The InChIKey is LRNMOSDSXMPGDZ-QPSCCSFWSA-N. The full InChI is InChI=1S/C19H28F3N5O/c1-11(2)8-15(18(23)28)26(3)14-5-4-12-9-27(10-13(12)14)17-7-6-16(24-25-17)19(20,21)22/h6-7,11-15H,4-5,8-10H2,1-3H3,(H2,23,28)/t12-,13+,14+,15+/m1/s1.
What are the key properties of (2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
(2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide has a molecular weight of 399.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide is sourced from PubChem (CID 123798243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).