(3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C20H21F4N3O2 — CID 91800709

IUPAC(3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1N1C[C@H]2CCN(c3cccnc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN3.C2HF3O2/c19-17-5-1-2-6-18(17)22-11-14-7-9-21(12-15(14)13-22)16-4-3-8-20-10-16;3-2(4,5)1(6)7/h1-6,8,10,14-15H,7,9,11-13H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyALPMFGDYZYXYLS-LIOBNPLQSA-N
MW411.40 g/mol
LogP3.82
Rot. Bonds2

About (3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

(3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 91800709) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is (3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID91800709
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name(3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1N1C[C@H]2CCN(c3cccnc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN3.C2HF3O2/c19-17-5-1-2-6-18(17)22-11-14-7-9-21(12-15(14)13-22)16-4-3-8-20-10-16;3-2(4,5)1(6)7/h1-6,8,10,14-15H,7,9,11-13H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyALPMFGDYZYXYLS-LIOBNPLQSA-N
XLogP3.82
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 91800709) is (3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is Fc1ccccc1N1C[C@H]2CCN(c3cccnc3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is ALPMFGDYZYXYLS-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H20FN3.C2HF3O2/c19-17-5-1-2-6-18(17)22-11-14-7-9-21(12-15(14)13-22)16-4-3-8-20-10-16;3-2(4,5)1(6)7/h1-6,8,10,14-15H,7,9,11-13H2;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
(3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 411.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).