1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid

C33H31ClFN8O3+ — CID 167421630

IUPAC1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)[C@H]2C[C@@H]2CC(c2ccc(-c3c(-[n+]4cnn[nH]4)ccc(Cl)c3F)cn2)n2cc(-c3ccccc3)cn2)C1
InChIInChI=1S/C33H30ClFN8O3/c34-26-9-11-28(43-19-37-39-40-43)30(31(26)35)21-8-10-27(36-15-21)29(42-18-24(16-38-42)20-5-2-1-3-6-20)14-23-13-25(23)32(44)41-12-4-7-22(17-41)33(45)46/h1-3,5-6,8-11,15-16,18-19,22-23,25,29H,4,7,12-14,17H2,(H,45,46)/p+1/t22?,23-,25+,29?/m1/s1
InChIKeyZFXRZTLWECJXNL-VJHKBQBYSA-O
MW642.12 g/mol
LogP4.74
Rot. Bonds9

About 1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid

1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid (PubChem CID 167421630) has the molecular formula C33H31ClFN8O3+ and a molecular weight of 642.12 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid
PubChem CID167421630
Molecular FormulaC33H31ClFN8O3+
Molecular Weight642.12 g/mol
Exact Mass641.22
IUPAC Name1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)[C@H]2C[C@@H]2CC(c2ccc(-c3c(-[n+]4cnn[nH]4)ccc(Cl)c3F)cn2)n2cc(-c3ccccc3)cn2)C1
InChIInChI=1S/C33H30ClFN8O3/c34-26-9-11-28(43-19-37-39-40-43)30(31(26)35)21-8-10-27(36-15-21)29(42-18-24(16-38-42)20-5-2-1-3-6-20)14-23-13-25(23)32(44)41-12-4-7-22(17-41)33(45)46/h1-3,5-6,8-11,15-16,18-19,22-23,25,29H,4,7,12-14,17H2,(H,45,46)/p+1/t22?,23-,25+,29?/m1/s1
InChIKeyZFXRZTLWECJXNL-VJHKBQBYSA-O
XLogP4.74
TPSA133.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.12
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid (CID 167421630) is 1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)[C@H]2C[C@@H]2CC(c2ccc(-c3c(-[n+]4cnn[nH]4)ccc(Cl)c3F)cn2)n2cc(-c3ccccc3)cn2)C1.
What is the InChIKey of 1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid?
The InChIKey is ZFXRZTLWECJXNL-VJHKBQBYSA-O. The full InChI is InChI=1S/C33H30ClFN8O3/c34-26-9-11-28(43-19-37-39-40-43)30(31(26)35)21-8-10-27(36-15-21)29(42-18-24(16-38-42)20-5-2-1-3-6-20)14-23-13-25(23)32(44)41-12-4-7-22(17-41)33(45)46/h1-3,5-6,8-11,15-16,18-19,22-23,25,29H,4,7,12-14,17H2,(H,45,46)/p+1/t22?,23-,25+,29?/m1/s1.
What are the key properties of 1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid?
1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid has a molecular weight of 642.12 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-phenylpyrazol-1-yl)ethyl]cyclopropanecarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 167421630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).