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

C19H19ClFN5O — CID 44568058

IUPAC(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1c(Cl)cccc1N1C[C@@H]2C(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)[C@@H]2C1
InChIInChI=1S/C19H19ClFN5O/c20-16-2-1-3-17(13(16)6-23)25-9-14-15(10-25)19(14)24-7-18(27)26-8-11(21)4-12(26)5-22/h1-3,11-12,14-15,19,24H,4,7-10H2/t11-,12-,14-,15+,19?/m0/s1
InChIKeyXKINFADDUXLVQO-CJPWNDJDSA-N
MW387.85 g/mol
LogP1.70
Rot. Bonds4

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

(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44568058) 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-2-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-2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44568058
Molecular FormulaC19H19ClFN5O
Molecular Weight387.85 g/mol
Exact Mass387.13
IUPAC Name(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1c(Cl)cccc1N1C[C@@H]2C(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)[C@@H]2C1
InChIInChI=1S/C19H19ClFN5O/c20-16-2-1-3-17(13(16)6-23)25-9-14-15(10-25)19(14)24-7-18(27)26-8-11(21)4-12(26)5-22/h1-3,11-12,14-15,19,24H,4,7-10H2/t11-,12-,14-,15+,19?/m0/s1
InChIKeyXKINFADDUXLVQO-CJPWNDJDSA-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-2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Related Compounds

(S)-1-[(2S,4S)-4-(3-Chloro-4-cyano-phenylamino)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonitrile
CID 9821205
(2S)-1-[(4S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 44590651
(S)-2-(3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidin-1-yl)acetamide
CID 45267765
(1S,3S,5S)-2-{[(2S,4S)-4-[(3-chloro-4-cyanophenyl)amino]pyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 11710138
(1S,3S,5S)-2-[(2S)-4-(3-chloro-4-cyanoanilino)pyrrolidine-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 44397607
(2S,4S)-1-(2-((1S,5R,6s)-3-(4-cyanophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567918
(2S,4S)-1-(2-((1S,5R,6s)-3-(4-cyano-2-fluorophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567919
(2S,4S)-1-(2-((1S,5R,6s)-3-(4-cyano-3-fluorophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567920
(2S,4S)-1-(2-((1S,5R,6s)-3-(4-cyano-3,5-difluorophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567976
(2S,4S)-1-(2-((1S,5R,6s)-3-(2-chloro-4-cyanophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567977
(2S,4S)-1-(2-((1S,5R,6s)-3-(3-chloro-4-cyanophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567978
(2S,4S)-1-(2-((1S,5R,6s)-3-(4-cyano-2-(trifluoromethyl)phenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567979

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-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-2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44568058) is (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-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-[[(1S,5R)-3-(3-chloro-2-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-2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#Cc1c(Cl)cccc1N1C[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-(3-chloro-2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is XKINFADDUXLVQO-CJPWNDJDSA-N. The full InChI is InChI=1S/C19H19ClFN5O/c20-16-2-1-3-17(13(16)6-23)25-9-14-15(10-25)19(14)24-7-18(27)26-8-11(21)4-12(26)5-22/h1-3,11-12,14-15,19,24H,4,7-10H2/t11-,12-,14-,15+,19?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-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-2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44568058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).