(2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C19H20FN5O — CID 44568057

IUPAC(2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1ccccc1N1C[C@@H]2C(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)[C@@H]2C1
InChIInChI=1S/C19H20FN5O/c20-13-5-14(7-22)25(9-13)18(26)8-23-19-15-10-24(11-16(15)19)17-4-2-1-3-12(17)6-21/h1-4,13-16,19,23H,5,8-11H2/t13-,14-,15-,16+,19?/m0/s1
InChIKeyRDCOILYSFOFPMK-NMFBIPJYSA-N
MW353.40 g/mol
LogP1.05
Rot. Bonds4

About (2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44568057) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44568057
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name(2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1ccccc1N1C[C@@H]2C(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)[C@@H]2C1
InChIInChI=1S/C19H20FN5O/c20-13-5-14(7-22)25(9-13)18(26)8-23-19-15-10-24(11-16(15)19)17-4-2-1-3-12(17)6-21/h1-4,13-16,19,23H,5,8-11H2/t13-,14-,15-,16+,19?/m0/s1
InChIKeyRDCOILYSFOFPMK-NMFBIPJYSA-N
XLogP1.05
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44568057) is (2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#Cc1ccccc1N1C[C@@H]2C(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)[C@@H]2C1.
What is the InChIKey of (2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is RDCOILYSFOFPMK-NMFBIPJYSA-N. The full InChI is InChI=1S/C19H20FN5O/c20-13-5-14(7-22)25(9-13)18(26)8-23-19-15-10-24(11-16(15)19)17-4-2-1-3-12(17)6-21/h1-4,13-16,19,23H,5,8-11H2/t13-,14-,15-,16+,19?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 353.40 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[(1R,5S)-3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44568057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).