(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate

C20H25F3N6O4 — CID 118499937

IUPAC(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2=CC[NH2+]C2)nc1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-18(2,3)15(17(25)26)13(16-21-23-24-22-16)8-11-4-5-14(20-9-11)12-6-7-19-10-12;3-2(4,5)1(6)7/h4-6,9,13,15,19H,7-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t13-,15-;/m0./s1
InChIKeyODQNJXPNFSBTEQ-SLHAJLBXSA-N
MW470.45 g/mol
LogP-0.07
Rot. Bonds6

About (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate

(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate (PubChem CID 118499937) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
PubChem CID118499937
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2=CC[NH2+]C2)nc1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-18(2,3)15(17(25)26)13(16-21-23-24-22-16)8-11-4-5-14(20-9-11)12-6-7-19-10-12;3-2(4,5)1(6)7/h4-6,9,13,15,19H,7-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t13-,15-;/m0./s1
InChIKeyODQNJXPNFSBTEQ-SLHAJLBXSA-N
XLogP-0.07
TPSA161.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate (CID 118499937) is (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate is CC(C)(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2=CC[NH2+]C2)nc1)c1nn[nH]n1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate?
The InChIKey is ODQNJXPNFSBTEQ-SLHAJLBXSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-18(2,3)15(17(25)26)13(16-21-23-24-22-16)8-11-4-5-14(20-9-11)12-6-7-19-10-12;3-2(4,5)1(6)7/h4-6,9,13,15,19H,7-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t13-,15-;/m0./s1.
What are the key properties of (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate?
(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate has a molecular weight of 470.45 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 118499937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).