(3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid

C24H21F4N5O2 — CID 68714335

IUPAC(3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@]1(N)CCN(c2ccc(-c3ccnc(C=Cc4ccc(F)cc4)c3)[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20FN5.C2HF3O2/c23-18-4-1-16(2-5-18)3-6-19-13-17(9-11-26-19)20-7-8-21(27-20)28-12-10-22(25,14-24)15-28;3-2(4,5)1(6)7/h1-9,11,13,27H,10,12,15,25H2;(H,6,7)/t22-;/m0./s1
InChIKeyJNYUBPCWCNXEAM-FTBISJDPSA-N
MW487.46 g/mol
LogP4.45
Rot. Bonds4

About (3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid

(3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68714335) has the molecular formula C24H21F4N5O2 and a molecular weight of 487.46 g/mol. Its IUPAC name is (3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID68714335
Molecular FormulaC24H21F4N5O2
Molecular Weight487.46 g/mol
Exact Mass487.16
IUPAC Name(3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@]1(N)CCN(c2ccc(-c3ccnc(C=Cc4ccc(F)cc4)c3)[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20FN5.C2HF3O2/c23-18-4-1-16(2-5-18)3-6-19-13-17(9-11-26-19)20-7-8-21(27-20)28-12-10-22(25,14-24)15-28;3-2(4,5)1(6)7/h1-9,11,13,27H,10,12,15,25H2;(H,6,7)/t22-;/m0./s1
InChIKeyJNYUBPCWCNXEAM-FTBISJDPSA-N
XLogP4.45
TPSA119.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 68714335) is (3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@]1(N)CCN(c2ccc(-c3ccnc(C=Cc4ccc(F)cc4)c3)[nH]2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is JNYUBPCWCNXEAM-FTBISJDPSA-N. The full InChI is InChI=1S/C22H20FN5.C2HF3O2/c23-18-4-1-16(2-5-18)3-6-19-13-17(9-11-26-19)20-7-8-21(27-20)28-12-10-22(25,14-24)15-28;3-2(4,5)1(6)7/h1-9,11,13,27H,10,12,15,25H2;(H,6,7)/t22-;/m0./s1.
What are the key properties of (3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
(3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 487.46 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68714335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).