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

C19H19F2N5O — CID 44568098

IUPAC(2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1cccc(F)c1N1C[C@@H]2C(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)[C@@H]2C1
InChIInChI=1S/C19H19F2N5O/c20-12-4-13(6-23)26(8-12)17(27)7-24-18-14-9-25(10-15(14)18)19-11(5-22)2-1-3-16(19)21/h1-3,12-15,18,24H,4,7-10H2/t12-,13-,14-,15+,18?/m0/s1
InChIKeyCLPMLRHDUWYGIQ-AYNSEKSSSA-N
MW371.39 g/mol
LogP1.18
Rot. Bonds4

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

(2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44568098) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44568098
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name(2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1cccc(F)c1N1C[C@@H]2C(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)[C@@H]2C1
InChIInChI=1S/C19H19F2N5O/c20-12-4-13(6-23)26(8-12)17(27)7-24-18-14-9-25(10-15(14)18)19-11(5-22)2-1-3-16(19)21/h1-3,12-15,18,24H,4,7-10H2/t12-,13-,14-,15+,18?/m0/s1
InChIKeyCLPMLRHDUWYGIQ-AYNSEKSSSA-N
XLogP1.18
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-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-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44568098) is (2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#Cc1cccc(F)c1N1C[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-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is CLPMLRHDUWYGIQ-AYNSEKSSSA-N. The full InChI is InChI=1S/C19H19F2N5O/c20-12-4-13(6-23)26(8-12)17(27)7-24-18-14-9-25(10-15(14)18)19-11(5-22)2-1-3-16(19)21/h1-3,12-15,18,24H,4,7-10H2/t12-,13-,14-,15+,18?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 371.39 g/mol, XLogP of 1.18, 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-[[(1S,5R)-3-(2-cyano-6-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44568098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).