(2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid

C22H18FN5O4 — CID 71086783

IUPAC(2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid
SMILESN#Cc1cc([C@H]2CN(C(=O)O)CCO2)ccc1NC(=O)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H18FN5O4/c23-16-2-4-17(5-3-16)28-8-7-19(26-28)21(29)25-18-6-1-14(11-15(18)12-24)20-13-27(22(30)31)9-10-32-20/h1-8,11,20H,9-10,13H2,(H,25,29)(H,30,31)/t20-/m1/s1
InChIKeyHYTJJKNAYMWGFL-HXUWFJFHSA-N
MW435.42 g/mol
LogP3.19
Rot. Bonds4

About (2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid

(2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid (PubChem CID 71086783) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is (2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid
PubChem CID71086783
Molecular FormulaC22H18FN5O4
Molecular Weight435.42 g/mol
Exact Mass435.13
IUPAC Name(2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid
SMILESN#Cc1cc([C@H]2CN(C(=O)O)CCO2)ccc1NC(=O)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H18FN5O4/c23-16-2-4-17(5-3-16)28-8-7-19(26-28)21(29)25-18-6-1-14(11-15(18)12-24)20-13-27(22(30)31)9-10-32-20/h1-8,11,20H,9-10,13H2,(H,25,29)(H,30,31)/t20-/m1/s1
InChIKeyHYTJJKNAYMWGFL-HXUWFJFHSA-N
XLogP3.19
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid (CID 71086783) is (2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid is N#Cc1cc([C@H]2CN(C(=O)O)CCO2)ccc1NC(=O)c1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of (2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid?
The InChIKey is HYTJJKNAYMWGFL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18FN5O4/c23-16-2-4-17(5-3-16)28-8-7-19(26-28)21(29)25-18-6-1-14(11-15(18)12-24)20-13-27(22(30)31)9-10-32-20/h1-8,11,20H,9-10,13H2,(H,25,29)(H,30,31)/t20-/m1/s1.
What are the key properties of (2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid?
(2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid has a molecular weight of 435.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 71086783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).