(4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C20H16F3N5O4 — CID 170171332

IUPAC(4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESN#Cc1cc(C(F)(F)F)c(N)nc1-c1ccc2c(c1)CN([C@@H](CCC(=O)O)C(N)=O)C2=O
InChIInChI=1S/C20H16F3N5O4/c21-20(22,23)13-6-10(7-24)16(27-17(13)25)9-1-2-12-11(5-9)8-28(19(12)32)14(18(26)31)3-4-15(29)30/h1-2,5-6,14H,3-4,8H2,(H2,25,27)(H2,26,31)(H,29,30)/t14-/m0/s1
InChIKeyGXHNNSYIYGQXLL-AWEZNQCLSA-N
MW447.37 g/mol
LogP1.90
Rot. Bonds6

About (4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

(4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 170171332) has the molecular formula C20H16F3N5O4 and a molecular weight of 447.37 g/mol. Its IUPAC name is (4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID170171332
Molecular FormulaC20H16F3N5O4
Molecular Weight447.37 g/mol
Exact Mass447.12
IUPAC Name(4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESN#Cc1cc(C(F)(F)F)c(N)nc1-c1ccc2c(c1)CN([C@@H](CCC(=O)O)C(N)=O)C2=O
InChIInChI=1S/C20H16F3N5O4/c21-20(22,23)13-6-10(7-24)16(27-17(13)25)9-1-2-12-11(5-9)8-28(19(12)32)14(18(26)31)3-4-15(29)30/h1-2,5-6,14H,3-4,8H2,(H2,25,27)(H2,26,31)(H,29,30)/t14-/m0/s1
InChIKeyGXHNNSYIYGQXLL-AWEZNQCLSA-N
XLogP1.90
TPSA163.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 170171332) is (4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is N#Cc1cc(C(F)(F)F)c(N)nc1-c1ccc2c(c1)CN([C@@H](CCC(=O)O)C(N)=O)C2=O.
What is the InChIKey of (4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is GXHNNSYIYGQXLL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H16F3N5O4/c21-20(22,23)13-6-10(7-24)16(27-17(13)25)9-1-2-12-11(5-9)8-28(19(12)32)14(18(26)31)3-4-15(29)30/h1-2,5-6,14H,3-4,8H2,(H2,25,27)(H2,26,31)(H,29,30)/t14-/m0/s1.
What are the key properties of (4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
(4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 447.37 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 170171332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).