(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

C23H26F3N5O4 — CID 25233987

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O2.C2HF3O2/c22-11-17-7-13-10-18(13)26(17)21(28)19(23)14-8-15-1-2-16(9-14)25(15)20(27)12-3-5-24-6-4-12;3-2(4,5)1(6)7/h3-6,13-19H,1-2,7-10,23H2;(H,6,7)/t13-,14?,15?,16?,17+,18+,19+;/m1./s1
InChIKeySUPKVKNJCOHYGK-DEOHMRFCSA-N
MW493.49 g/mol
LogP1.94
Rot. Bonds3

About (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 25233987) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID25233987
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O2.C2HF3O2/c22-11-17-7-13-10-18(13)26(17)21(28)19(23)14-8-15-1-2-16(9-14)25(15)20(27)12-3-5-24-6-4-12;3-2(4,5)1(6)7/h3-6,13-19H,1-2,7-10,23H2;(H,6,7)/t13-,14?,15?,16?,17+,18+,19+;/m1./s1
InChIKeySUPKVKNJCOHYGK-DEOHMRFCSA-N
XLogP1.94
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74411249
2-[(2S)-2-amino-2-[(5R)-8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 91465116
(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 25232037
2-[(2S)-2-amino-2-[(5S)-8-(thiophene-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90842677
(2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile
CID 25233114
(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 68772759
(2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 89014268
2-[2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74410317
(1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 25232218
3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 159183263
2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90694294
(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71568805

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 25233987) is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is SUPKVKNJCOHYGK-DEOHMRFCSA-N. The full InChI is InChI=1S/C21H25N5O2.C2HF3O2/c22-11-17-7-13-10-18(13)26(17)21(28)19(23)14-8-15-1-2-16(9-14)25(15)20(27)12-3-5-24-6-4-12;3-2(4,5)1(6)7/h3-6,13-19H,1-2,7-10,23H2;(H,6,7)/t13-,14?,15?,16?,17+,18+,19+;/m1./s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 493.49 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25233987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).