2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid

C18H24F3N3O3 — CID 118721309

IUPAC2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C16H23N3O.C2HF3O2/c20-2-1-11-4-16(11)12-3-15(8-18-5-12)19-9-13-6-17-7-14(13)10-19;3-2(4,5)1(6)7/h3,5,8,11,13-14,16-17,20H,1-2,4,6-7,9-10H2;(H,6,7)/t11-,13-,14+,16-;/m0./s1
InChIKeyZHCHJKGZEZDUKA-FUUIRLHUSA-N
MW387.40 g/mol
LogP1.86
Rot. Bonds4

About 2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid

2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 118721309) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID118721309
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C16H23N3O.C2HF3O2/c20-2-1-11-4-16(11)12-3-15(8-18-5-12)19-9-13-6-17-7-14(13)10-19;3-2(4,5)1(6)7/h3,5,8,11,13-14,16-17,20H,1-2,4,6-7,9-10H2;(H,6,7)/t11-,13-,14+,16-;/m0./s1
InChIKeyZHCHJKGZEZDUKA-FUUIRLHUSA-N
XLogP1.86
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid (CID 118721309) is 2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of 2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is ZHCHJKGZEZDUKA-FUUIRLHUSA-N. The full InChI is InChI=1S/C16H23N3O.C2HF3O2/c20-2-1-11-4-16(11)12-3-15(8-18-5-12)19-9-13-6-17-7-14(13)10-19;3-2(4,5)1(6)7/h3,5,8,11,13-14,16-17,20H,1-2,4,6-7,9-10H2;(H,6,7)/t11-,13-,14+,16-;/m0./s1.
What are the key properties of 2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid?
2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 387.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118721309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).