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

C19H28F3N5O — CID 66997414

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]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)N[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(28)23-3)24-14-5-4-12-9-27(10-13(12)14)17-7-6-16(25-26-17)19(20,21)22/h6-7,11-15,24H,4-5,8-10H2,1-3H3,(H,23,28)/t12-,13+,14+,15+/m1/s1
InChIKeyMLDRWULTEMXBNK-QPSCCSFWSA-N
MW399.46 g/mol
LogP2.46
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]amino]-N,4-dimethylpentanamide

(2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide (PubChem CID 66997414) 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]amino]-N,4-dimethylpentanamide.

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]amino]-N,4-dimethylpentanamide
PubChem CID66997414
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]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)N[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(28)23-3)24-14-5-4-12-9-27(10-13(12)14)17-7-6-16(25-26-17)19(20,21)22/h6-7,11-15,24H,4-5,8-10H2,1-3H3,(H,23,28)/t12-,13+,14+,15+/m1/s1
InChIKeyMLDRWULTEMXBNK-QPSCCSFWSA-N
XLogP2.46
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
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]amino]-N,4-dimethylpentanamide 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]amino]-N,4-dimethylpentanamide?
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]amino]-N,4-dimethylpentanamide (CID 66997414) 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]amino]-N,4-dimethylpentanamide.
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]amino]-N,4-dimethylpentanamide?
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]amino]-N,4-dimethylpentanamide is CNC(=O)[C@H](CC(C)C)N[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]amino]-N,4-dimethylpentanamide?
The InChIKey is MLDRWULTEMXBNK-QPSCCSFWSA-N. The full InChI is InChI=1S/C19H28F3N5O/c1-11(2)8-15(18(28)23-3)24-14-5-4-12-9-27(10-13(12)14)17-7-6-16(25-26-17)19(20,21)22/h6-7,11-15,24H,4-5,8-10H2,1-3H3,(H,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]amino]-N,4-dimethylpentanamide?
(2S)-2-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide has a molecular weight of 399.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 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]amino]-N,4-dimethylpentanamide is sourced from PubChem (CID 66997414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).