(2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile

C20H25N5O2 — CID 25233114

IUPAC(2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccncc1
InChIInChI=1S/C20H25N5O2/c21-12-17-2-1-9-24(17)20(27)18(22)14-10-15-3-4-16(11-14)25(15)19(26)13-5-7-23-8-6-13/h5-8,14-18H,1-4,9-11,22H2/t14?,15?,16?,17-,18-/m0/s1
InChIKeyOMMFTTQRGXFGER-PAOLREHBSA-N
MW367.45 g/mol
LogP1.31
Rot. Bonds3

About (2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 25233114) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile
PubChem CID25233114
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccncc1
InChIInChI=1S/C20H25N5O2/c21-12-17-2-1-9-24(17)20(27)18(22)14-10-15-3-4-16(11-14)25(15)19(26)13-5-7-23-8-6-13/h5-8,14-18H,1-4,9-11,22H2/t14?,15?,16?,17-,18-/m0/s1
InChIKeyOMMFTTQRGXFGER-PAOLREHBSA-N
XLogP1.31
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
(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
(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile
CID 25233287
(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)-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
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
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
trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 91174611
(2R)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 10135083
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile (CID 25233114) is (2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccncc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is OMMFTTQRGXFGER-PAOLREHBSA-N. The full InChI is InChI=1S/C20H25N5O2/c21-12-17-2-1-9-24(17)20(27)18(22)14-10-15-3-4-16(11-14)25(15)19(26)13-5-7-23-8-6-13/h5-8,14-18H,1-4,9-11,22H2/t14?,15?,16?,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 367.45 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 25233114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).