(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;2,2,2-trifluoroacetic acid

C22H33F3N4O3 — CID 25232217

IUPAC(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;2,2,2-trifluoroacetic acid
SMILESCCC(CC)N1C2CCC1CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H32N4O.C2HF3O2/c1-3-14(4-2)23-15-5-6-16(23)9-13(8-15)19(22)20(25)24-17(11-21)7-12-10-18(12)24;3-2(4,5)1(6)7/h12-19H,3-10,22H2,1-2H3;(H,6,7)/t12-,13?,15?,16?,17+,18+,19+;/m1./s1
InChIKeyNVATZBSZMHXASX-AZIGOMRZSA-N
MW458.53 g/mol
LogP2.89
Rot. Bonds5

About (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;2,2,2-trifluoroacetic acid

(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;2,2,2-trifluoroacetic acid (PubChem CID 25232217) has the molecular formula C22H33F3N4O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is (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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(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;2,2,2-trifluoroacetic acid
PubChem CID25232217
Molecular FormulaC22H33F3N4O3
Molecular Weight458.53 g/mol
Exact Mass458.25
IUPAC Name(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;2,2,2-trifluoroacetic acid
SMILESCCC(CC)N1C2CCC1CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H32N4O.C2HF3O2/c1-3-14(4-2)23-15-5-6-16(23)9-13(8-15)19(22)20(25)24-17(11-21)7-12-10-18(12)24;3-2(4,5)1(6)7/h12-19H,3-10,22H2,1-2H3;(H,6,7)/t12-,13?,15?,16?,17+,18+,19+;/m1./s1
InChIKeyNVATZBSZMHXASX-AZIGOMRZSA-N
XLogP2.89
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;2,2,2-trifluoroacetic acid?
The IUPAC name of (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;2,2,2-trifluoroacetic acid (CID 25232217) is (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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (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;2,2,2-trifluoroacetic acid?
The canonical SMILES for (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;2,2,2-trifluoroacetic acid is CCC(CC)N1C2CCC1CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (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;2,2,2-trifluoroacetic acid?
The InChIKey is NVATZBSZMHXASX-AZIGOMRZSA-N. The full InChI is InChI=1S/C20H32N4O.C2HF3O2/c1-3-14(4-2)23-15-5-6-16(23)9-13(8-15)19(22)20(25)24-17(11-21)7-12-10-18(12)24;3-2(4,5)1(6)7/h12-19H,3-10,22H2,1-2H3;(H,6,7)/t12-,13?,15?,16?,17+,18+,19+;/m1./s1.
What are the key properties of (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;2,2,2-trifluoroacetic acid?
(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;2,2,2-trifluoroacetic acid has a molecular weight of 458.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25232217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).