3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C22H26F3N5O2 — CID 25233799

IUPAC3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N5O2/c23-22(24,25)14-3-5-15(6-4-14)28-21(32)30-16-7-8-17(30)11-13(10-16)19(27)20(31)29-9-1-2-18(29)12-26/h3-6,13,16-19H,1-2,7-11,27H2,(H,28,32)/t13?,16?,17?,18-,19-/m0/s1
InChIKeyZUHQLBACNGTFSY-PYMHGYTNSA-N
MW449.48 g/mol
LogP3.32
Rot. Bonds3

About 3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 25233799) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID25233799
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N5O2/c23-22(24,25)14-3-5-15(6-4-14)28-21(32)30-16-7-8-17(30)11-13(10-16)19(27)20(31)29-9-1-2-18(29)12-26/h3-6,13,16-19H,1-2,7-11,27H2,(H,28,32)/t13?,16?,17?,18-,19-/m0/s1
InChIKeyZUHQLBACNGTFSY-PYMHGYTNSA-N
XLogP3.32
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S)-3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 140556917
(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-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74411249
(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile
CID 25233287
3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 90591134
1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 150068062
(2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
CID 25233452
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 90655557
(1S,5R)-3-pyridin-2-yloxy-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 66927555
(2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile
CID 139926631
(3R)-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 51944575

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 25233799) is 3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is ZUHQLBACNGTFSY-PYMHGYTNSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c23-22(24,25)14-3-5-15(6-4-14)28-21(32)30-16-7-8-17(30)11-13(10-16)19(27)20(31)29-9-1-2-18(29)12-26/h3-6,13,16-19H,1-2,7-11,27H2,(H,28,32)/t13?,16?,17?,18-,19-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 25233799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).