(3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H22FN3 — CID 118721312

IUPAC(3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C16H22FN3/c17-2-1-11-4-16(11)12-3-15(8-19-5-12)20-9-13-6-18-7-14(13)10-20/h3,5,8,11,13-14,16,18H,1-2,4,6-7,9-10H2/t11-,13-,14+,16-/m0/s1
InChIKeyQDIMTFLILFWWDN-ZIEJDFEHSA-N
MW275.37 g/mol
LogP2.20
Rot. Bonds4

About (3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 118721312) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is (3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID118721312
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name(3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C16H22FN3/c17-2-1-11-4-16(11)12-3-15(8-19-5-12)20-9-13-6-18-7-14(13)10-20/h3,5,8,11,13-14,16,18H,1-2,4,6-7,9-10H2/t11-,13-,14+,16-/m0/s1
InChIKeyQDIMTFLILFWWDN-ZIEJDFEHSA-N
XLogP2.20
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 118721312) is (3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is FCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is QDIMTFLILFWWDN-ZIEJDFEHSA-N. The full InChI is InChI=1S/C16H22FN3/c17-2-1-11-4-16(11)12-3-15(8-19-5-12)20-9-13-6-18-7-14(13)10-20/h3,5,8,11,13-14,16,18H,1-2,4,6-7,9-10H2/t11-,13-,14+,16-/m0/s1.
What are the key properties of (3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 275.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118721312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).