2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid

C12H13F3N6O2 — CID 118499931

IUPAC2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
SMILESNc1ccc(C[C@H](c2nn[nH]n2)C(CC(F)(F)F)C(=O)O)cn1
InChIInChI=1S/C12H13F3N6O2/c13-12(14,15)4-8(11(22)23)7(10-18-20-21-19-10)3-6-1-2-9(16)17-5-6/h1-2,5,7-8H,3-4H2,(H2,16,17)(H,22,23)(H,18,19,20,21)/t7-,8?/m0/s1
InChIKeyVNVKUPPOCBXLOH-JAMMHHFISA-N
MW330.27 g/mol
LogP1.16
Rot. Bonds6

About 2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid

2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid (PubChem CID 118499931) has the molecular formula C12H13F3N6O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
PubChem CID118499931
Molecular FormulaC12H13F3N6O2
Molecular Weight330.27 g/mol
Exact Mass330.11
IUPAC Name2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
SMILESNc1ccc(C[C@H](c2nn[nH]n2)C(CC(F)(F)F)C(=O)O)cn1
InChIInChI=1S/C12H13F3N6O2/c13-12(14,15)4-8(11(22)23)7(10-18-20-21-19-10)3-6-1-2-9(16)17-5-6/h1-2,5,7-8H,3-4H2,(H2,16,17)(H,22,23)(H,18,19,20,21)/t7-,8?/m0/s1
InChIKeyVNVKUPPOCBXLOH-JAMMHHFISA-N
XLogP1.16
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid (CID 118499931) is 2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid is Nc1ccc(C[C@H](c2nn[nH]n2)C(CC(F)(F)F)C(=O)O)cn1.
What is the InChIKey of 2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is VNVKUPPOCBXLOH-JAMMHHFISA-N. The full InChI is InChI=1S/C12H13F3N6O2/c13-12(14,15)4-8(11(22)23)7(10-18-20-21-19-10)3-6-1-2-9(16)17-5-6/h1-2,5,7-8H,3-4H2,(H2,16,17)(H,22,23)(H,18,19,20,21)/t7-,8?/m0/s1.
What are the key properties of 2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid?
2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 330.27 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 118499931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).