(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid

C23H25F3N6O4 — CID 171932705

IUPAC(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2ccc3c(c2)CNC3)nc1)c1nn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2.C2HF3O2/c1-2-3-17(21(28)29)18(20-24-26-27-25-20)8-13-4-7-19(23-10-13)14-5-6-15-11-22-12-16(15)9-14;3-2(4,5)1(6)7/h4-7,9-10,17-18,22H,2-3,8,11-12H2,1H3,(H,28,29)(H,24,25,26,27);(H,6,7)/t17-,18-;/m0./s1
InChIKeyYURSIEXWJPVIKS-APTPAJQOSA-N
MW506.49 g/mol
LogP3.33
Rot. Bonds8

About (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171932705) has the molecular formula C23H25F3N6O4 and a molecular weight of 506.49 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171932705
Molecular FormulaC23H25F3N6O4
Molecular Weight506.49 g/mol
Exact Mass506.19
IUPAC Name(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2ccc3c(c2)CNC3)nc1)c1nn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2.C2HF3O2/c1-2-3-17(21(28)29)18(20-24-26-27-25-20)8-13-4-7-19(23-10-13)14-5-6-15-11-22-12-16(15)9-14;3-2(4,5)1(6)7/h4-7,9-10,17-18,22H,2-3,8,11-12H2,1H3,(H,28,29)(H,24,25,26,27);(H,6,7)/t17-,18-;/m0./s1
InChIKeyYURSIEXWJPVIKS-APTPAJQOSA-N
XLogP3.33
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid (CID 171932705) is (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2ccc3c(c2)CNC3)nc1)c1nn[nH]n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YURSIEXWJPVIKS-APTPAJQOSA-N. The full InChI is InChI=1S/C21H24N6O2.C2HF3O2/c1-2-3-17(21(28)29)18(20-24-26-27-25-20)8-13-4-7-19(23-10-13)14-5-6-15-11-22-12-16(15)9-14;3-2(4,5)1(6)7/h4-7,9-10,17-18,22H,2-3,8,11-12H2,1H3,(H,28,29)(H,24,25,26,27);(H,6,7)/t17-,18-;/m0./s1.
What are the key properties of (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 506.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).