1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one

C18H22F2N6O — CID 166314966

About 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one

1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one (PubChem CID 166314966) has the molecular formula C18H22F2N6O and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
• PubChem CID: 166314966
• Molecular Formula: C18H22F2N6O
• Molecular Weight: 376.41 g/mol
• Exact Mass: 376.18
• IUPAC Name: 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
• SMILES: Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1C[C@@]2(N)CCC[C@@]2(F)C1
• InChI: InChI=1S/C18H22F2N6O/c1-12-22-23-24-26(12)15(9-13-3-5-14(19)6-4-13)16(27)25-10-17(20)7-2-8-18(17,21)11-25/h3-6,15H,2,7-11,21H2,1H3/t15?,17-,18+/m1/s1
• InChIKey: VVKNKIMSJIMDKW-KVJCIMDZSA-N
• XLogP: 1.34
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.41
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?

The IUPAC name of 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one (CID 166314966) is 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?

The canonical SMILES for 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one is Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1C[C@@]2(N)CCC[C@@]2(F)C1.

What is the InChIKey of 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?

The InChIKey is VVKNKIMSJIMDKW-KVJCIMDZSA-N. The full InChI is InChI=1S/C18H22F2N6O/c1-12-22-23-24-26(12)15(9-13-3-5-14(19)6-4-13)16(27)25-10-17(20)7-2-8-18(17,21)11-25/h3-6,15H,2,7-11,21H2,1H3/t15?,17-,18+/m1/s1.

What are the key properties of 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?

1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one has a molecular weight of 376.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one is sourced from PubChem (CID 166314966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).