(2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile

C18H18F2N4O2 — CID 138726252

IUPAC(2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCC(Oc1ccnc2ccccc12)C(N)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C18H18F2N4O2/c1-11(26-15-6-7-23-14-5-3-2-4-13(14)15)16(22)17(25)24-10-18(19,20)8-12(24)9-21/h2-7,11-12,16H,8,10,22H2,1H3/t11?,12-,16?/m0/s1
InChIKeyNGVHGGCLIWDWDD-BGMSHATGSA-N
MW360.36 g/mol
LogP2.09
Rot. Bonds4

About (2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile

(2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 138726252) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is (2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID138726252
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name(2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCC(Oc1ccnc2ccccc12)C(N)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C18H18F2N4O2/c1-11(26-15-6-7-23-14-5-3-2-4-13(14)15)16(22)17(25)24-10-18(19,20)8-12(24)9-21/h2-7,11-12,16H,8,10,22H2,1H3/t11?,12-,16?/m0/s1
InChIKeyNGVHGGCLIWDWDD-BGMSHATGSA-N
XLogP2.09
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile (CID 138726252) is (2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile is CC(Oc1ccnc2ccccc12)C(N)C(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of (2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is NGVHGGCLIWDWDD-BGMSHATGSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c1-11(26-15-6-7-23-14-5-3-2-4-13(14)15)16(22)17(25)24-10-18(19,20)8-12(24)9-21/h2-7,11-12,16H,8,10,22H2,1H3/t11?,12-,16?/m0/s1.
What are the key properties of (2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 360.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-3-quinolin-4-yloxybutanoyl)-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 138726252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).