ODQNJXPNFSBTEQ-SLHAJLBXSA-N

Name: ODQNJXPNFSBTEQ-SLHAJLBXSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₅F₃N₆O₄ — CID 118499937

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 ODQNJXPNFSBTEQ-SLHAJLBXSA-N

ODQNJXPNFSBTEQ-SLHAJLBXSA-N (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	ODQNJXPNFSBTEQ-SLHAJLBXSA-N
PubChem CID	118499937
Molecular Formula	C₂₀H₂₅F₃N₆O₄
Molecular Weight	470.45 g/mol
Exact Mass	470.19
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
SMILES	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
InChI	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
InChIKey	ODQNJXPNFSBTEQ-SLHAJLBXSA-N
XLogP	-0.07
TPSA	161.39 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ODQNJXPNFSBTEQ-SLHAJLBXSA-N?

The IUPAC name of ODQNJXPNFSBTEQ-SLHAJLBXSA-N (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 ODQNJXPNFSBTEQ-SLHAJLBXSA-N?

The canonical SMILES for ODQNJXPNFSBTEQ-SLHAJLBXSA-N 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 ODQNJXPNFSBTEQ-SLHAJLBXSA-N?

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 ODQNJXPNFSBTEQ-SLHAJLBXSA-N?

ODQNJXPNFSBTEQ-SLHAJLBXSA-N 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 ODQNJXPNFSBTEQ-SLHAJLBXSA-N is sourced from PubChem (CID 118499937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118499937 — identifiers, structure, computed properties (public domain)

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