2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile

C21H20ClF2N3O2 — CID 68802664

IUPAC2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESC[C@H](O)C(=O)[C@]1(N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)CCNC1
InChIInChI=1S/C21H20ClF2N3O2/c1-13(28)20(29)21(7-8-26-12-21)27(11-15-3-2-4-18(23)19(15)24)16-6-5-14(10-25)17(22)9-16/h2-6,9,13,26,28H,7-8,11-12H2,1H3/t13-,21-/m0/s1
InChIKeyCBGGHEJMGGJLMI-ZSEKCTLFSA-N
MW419.86 g/mol
LogP3.18
Rot. Bonds6

About 2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 68802664) has the molecular formula C21H20ClF2N3O2 and a molecular weight of 419.86 g/mol. Its IUPAC name is 2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
PubChem CID68802664
Molecular FormulaC21H20ClF2N3O2
Molecular Weight419.86 g/mol
Exact Mass419.12
IUPAC Name2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESC[C@H](O)C(=O)[C@]1(N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)CCNC1
InChIInChI=1S/C21H20ClF2N3O2/c1-13(28)20(29)21(7-8-26-12-21)27(11-15-3-2-4-18(23)19(15)24)16-6-5-14(10-25)17(22)9-16/h2-6,9,13,26,28H,7-8,11-12H2,1H3/t13-,21-/m0/s1
InChIKeyCBGGHEJMGGJLMI-ZSEKCTLFSA-N
XLogP3.18
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile (CID 68802664) is 2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is C[C@H](O)C(=O)[C@]1(N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)CCNC1.
What is the InChIKey of 2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is CBGGHEJMGGJLMI-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2/c1-13(28)20(29)21(7-8-26-12-21)27(11-15-3-2-4-18(23)19(15)24)16-6-5-14(10-25)17(22)9-16/h2-6,9,13,26,28H,7-8,11-12H2,1H3/t13-,21-/m0/s1.
What are the key properties of 2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 419.86 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,3-difluorophenyl)methyl-[(3S)-3-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 68802664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).