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

C19H19ClFN5O — CID 44567978

IUPAC(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-4-cyanophenyl)-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)cc1Cl
InChIInChI=1S/C19H19ClFN5O/c20-17-4-13(2-1-11(17)5-22)25-9-15-16(10-25)19(15)24-7-18(27)26-8-12(21)3-14(26)6-23/h1-2,4,12,14-16,19,24H,3,7-10H2/t12-,14-,15-,16+,19?/m0/s1
InChIKeyXQCDOEXVSJZTAR-BHORBFFQSA-N
MW387.85 g/mol
LogP1.70
Rot. Bonds4

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

(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-4-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44567978) has the molecular formula C19H19ClFN5O and a molecular weight of 387.85 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-4-cyanophenyl)-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-(3-chloro-4-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44567978
Molecular FormulaC19H19ClFN5O
Molecular Weight387.85 g/mol
Exact Mass387.13
IUPAC Name(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-4-cyanophenyl)-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)cc1Cl
InChIInChI=1S/C19H19ClFN5O/c20-17-4-13(2-1-11(17)5-22)25-9-15-16(10-25)19(15)24-7-18(27)26-8-12(21)3-14(26)6-23/h1-2,4,12,14-16,19,24H,3,7-10H2/t12-,14-,15-,16+,19?/m0/s1
InChIKeyXQCDOEXVSJZTAR-BHORBFFQSA-N
XLogP1.70
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-4-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-[[(1S,5R)-3-(3-chloro-4-cyanophenyl)-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-(3-chloro-4-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44567978) is (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-4-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-[[(1S,5R)-3-(3-chloro-4-cyanophenyl)-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-(3-chloro-4-cyanophenyl)-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)cc1Cl.
What is the InChIKey of (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-4-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is XQCDOEXVSJZTAR-BHORBFFQSA-N. The full InChI is InChI=1S/C19H19ClFN5O/c20-17-4-13(2-1-11(17)5-22)25-9-15-16(10-25)19(15)24-7-18(27)26-8-12(21)3-14(26)6-23/h1-2,4,12,14-16,19,24H,3,7-10H2/t12-,14-,15-,16+,19?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-4-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-4-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 387.85 g/mol, XLogP of 1.70, 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-(3-chloro-4-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44567978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).