3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid

C20H27F3N6O4 — CID 171931314

IUPAC3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C(C(=O)O)[C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O2.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/h4-5,9,12-13,15,19H,6-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t12?,13-,15?;/m0./s1
InChIKeyZFEHUEFJOIHFGI-JYGFLIHTSA-N
MW472.47 g/mol
LogP2.38
Rot. Bonds6

About 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid

3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171931314) has the molecular formula C20H27F3N6O4 and a molecular weight of 472.47 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171931314
Molecular FormulaC20H27F3N6O4
Molecular Weight472.47 g/mol
Exact Mass472.20
IUPAC Name3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C(C(=O)O)[C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O2.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/h4-5,9,12-13,15,19H,6-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t12?,13-,15?;/m0./s1
InChIKeyZFEHUEFJOIHFGI-JYGFLIHTSA-N
XLogP2.38
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid (CID 171931314) is 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)C(C(=O)O)[C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZFEHUEFJOIHFGI-JYGFLIHTSA-N. The full InChI is InChI=1S/C18H26N6O2.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/h4-5,9,12-13,15,19H,6-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t12?,13-,15?;/m0./s1.
What are the key properties of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid?
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 472.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171931314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).