N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide

C19H19FN4O3 — CID 165399975

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCF)cc12
InChIInChI=1S/C19H19FN4O3/c20-6-9-27-14-3-4-17-16(10-14)15(5-7-22-17)19(26)23-12-18(25)24-8-1-2-13(24)11-21/h3-5,7,10,13H,1-2,6,8-9,12H2,(H,23,26)/t13-/m0/s1
InChIKeyJKTVFIDYNPMYDL-ZDUSSCGKSA-N
MW370.38 g/mol
LogP1.83
Rot. Bonds6

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide (PubChem CID 165399975) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide
PubChem CID165399975
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCF)cc12
InChIInChI=1S/C19H19FN4O3/c20-6-9-27-14-3-4-17-16(10-14)15(5-7-22-17)19(26)23-12-18(25)24-8-1-2-13(24)11-21/h3-5,7,10,13H,1-2,6,8-9,12H2,(H,23,26)/t13-/m0/s1
InChIKeyJKTVFIDYNPMYDL-ZDUSSCGKSA-N
XLogP1.83
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide (CID 165399975) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCF)cc12.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide?
The InChIKey is JKTVFIDYNPMYDL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN4O3/c20-6-9-27-14-3-4-17-16(10-14)15(5-7-22-17)19(26)23-12-18(25)24-8-1-2-13(24)11-21/h3-5,7,10,13H,1-2,6,8-9,12H2,(H,23,26)/t13-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(2-fluoroethoxy)quinoline-4-carboxamide is sourced from PubChem (CID 165399975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).