2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile

C21H23ClFN3O2 — CID 71091515

IUPAC2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](N(CC2=C(F)CCC=C2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H23ClFN3O2/c1-14(27)21(28)25-9-8-18(13-25)26(12-16-4-2-3-5-20(16)23)17-7-6-15(11-24)19(22)10-17/h2,4,6-7,10,14,18,27H,3,5,8-9,12-13H2,1H3/t14-,18-/m0/s1
InChIKeyOMSJALWAIHSMPG-KSSFIOAISA-N
MW403.89 g/mol
LogP3.57
Rot. Bonds5

About 2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 71091515) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
PubChem CID71091515
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](N(CC2=C(F)CCC=C2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H23ClFN3O2/c1-14(27)21(28)25-9-8-18(13-25)26(12-16-4-2-3-5-20(16)23)17-7-6-15(11-24)19(22)10-17/h2,4,6-7,10,14,18,27H,3,5,8-9,12-13H2,1H3/t14-,18-/m0/s1
InChIKeyOMSJALWAIHSMPG-KSSFIOAISA-N
XLogP3.57
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 91550318
2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704111
2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704125
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581
(2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 89265603
tert-butyl (3S)-3-[3-chloro-4-cyano-N-(2,2-dimethylpropyl)anilino]pyrrolidine-1-carboxylate
CID 91212272
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704005
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (CID 71091515) is 2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](N(CC2=C(F)CCC=C2)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is OMSJALWAIHSMPG-KSSFIOAISA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-14(27)21(28)25-9-8-18(13-25)26(12-16-4-2-3-5-20(16)23)17-7-6-15(11-24)19(22)10-17/h2,4,6-7,10,14,18,27H,3,5,8-9,12-13H2,1H3/t14-,18-/m0/s1.
What are the key properties of 2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 403.89 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 71091515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).