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

C20H19F4N5O — CID 44567979

IUPAC(2S,4S)-1-[2-[[(1R,5S)-3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(N2C[C@@H]3C(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@@H]3C2)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F4N5O/c21-12-4-13(6-26)29(8-12)18(30)7-27-19-14-9-28(10-15(14)19)17-2-1-11(5-25)3-16(17)20(22,23)24/h1-3,12-15,19,27H,4,7-10H2/t12-,13-,14-,15+,19?/m0/s1
InChIKeyWBCJLZYNWBZUOD-SVRAROSDSA-N
MW421.40 g/mol
LogP2.06
Rot. Bonds4

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

(2S,4S)-1-[2-[[(1R,5S)-3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44567979) has the molecular formula C20H19F4N5O and a molecular weight of 421.40 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(1R,5S)-3-[4-cyano-2-(trifluoromethyl)phenyl]-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-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44567979
Molecular FormulaC20H19F4N5O
Molecular Weight421.40 g/mol
Exact Mass421.15
IUPAC Name(2S,4S)-1-[2-[[(1R,5S)-3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(N2C[C@@H]3C(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@@H]3C2)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F4N5O/c21-12-4-13(6-26)29(8-12)18(30)7-27-19-14-9-28(10-15(14)19)17-2-1-11(5-25)3-16(17)20(22,23)24/h1-3,12-15,19,27H,4,7-10H2/t12-,13-,14-,15+,19?/m0/s1
InChIKeyWBCJLZYNWBZUOD-SVRAROSDSA-N
XLogP2.06
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1-[2-[[(1R,5S)-3-[4-cyano-2-(trifluoromethyl)phenyl]-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-[4-cyano-2-(trifluoromethyl)phenyl]-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-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44567979) is (2S,4S)-1-[2-[[(1R,5S)-3-[4-cyano-2-(trifluoromethyl)phenyl]-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-[4-cyano-2-(trifluoromethyl)phenyl]-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-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#Cc1ccc(N2C[C@@H]3C(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@@H]3C2)c(C(F)(F)F)c1.
What is the InChIKey of (2S,4S)-1-[2-[[(1R,5S)-3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is WBCJLZYNWBZUOD-SVRAROSDSA-N. The full InChI is InChI=1S/C20H19F4N5O/c21-12-4-13(6-26)29(8-12)18(30)7-27-19-14-9-28(10-15(14)19)17-2-1-11(5-25)3-16(17)20(22,23)24/h1-3,12-15,19,27H,4,7-10H2/t12-,13-,14-,15+,19?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(1R,5S)-3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(1R,5S)-3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 421.40 g/mol, XLogP of 2.06, 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-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44567979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).