N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride

C18H25ClFN3O2 — CID 120655767

IUPACN-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1F.Cl
InChIInChI=1S/C18H24FN3O2.ClH/c1-11(2)5-17(23)21-16-4-3-12(6-15(16)19)18(24)22-9-13-7-20-8-14(13)10-22;/h3-4,6,11,13-14,20H,5,7-10H2,1-2H3,(H,21,23);1H/t13-,14+;
InChIKeyXSVIJOVFJJRNDG-KAECKJJSSA-N
MW369.87 g/mol
LogP2.52
Rot. Bonds4

About N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride

N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride (PubChem CID 120655767) has the molecular formula C18H25ClFN3O2 and a molecular weight of 369.87 g/mol. Its IUPAC name is N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
PubChem CID120655767
Molecular FormulaC18H25ClFN3O2
Molecular Weight369.87 g/mol
Exact Mass369.16
IUPAC NameN-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1F.Cl
InChIInChI=1S/C18H24FN3O2.ClH/c1-11(2)5-17(23)21-16-4-3-12(6-15(16)19)18(24)22-9-13-7-20-8-14(13)10-22;/h3-4,6,11,13-14,20H,5,7-10H2,1-2H3,(H,21,23);1H/t13-,14+;
InChIKeyXSVIJOVFJJRNDG-KAECKJJSSA-N
XLogP2.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride (CID 120655767) is N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride is CC(C)CC(=O)Nc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1F.Cl.
What is the InChIKey of N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
The InChIKey is XSVIJOVFJJRNDG-KAECKJJSSA-N. The full InChI is InChI=1S/C18H24FN3O2.ClH/c1-11(2)5-17(23)21-16-4-3-12(6-15(16)19)18(24)22-9-13-7-20-8-14(13)10-22;/h3-4,6,11,13-14,20H,5,7-10H2,1-2H3,(H,21,23);1H/t13-,14+;.
What are the key properties of N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride has a molecular weight of 369.87 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 120655767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).