[1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone

C32H27ClF4N11O+ — CID 167422402

About [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone

[1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 167422402) has the molecular formula C32H27ClF4N11O+ and a molecular weight of 693.09 g/mol. Its IUPAC name is [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone
• PubChem CID: 167422402
• Molecular Formula: C32H27ClF4N11O+
• Molecular Weight: 693.09 g/mol
• Exact Mass: 692.20
• IUPAC Name: [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone
• SMILES: O=C(c1ccn(C[C@H](c2ccc(-c3c(-[n+]4cnn[nH]4)ccc(Cl)c3F)cn2)n2cc(-c3ccnc(C(F)(F)F)c3)cn2)n1)N1CCCCC1
• InChI: InChI=1S/C32H26ClF4N11O/c33-23-5-7-26(48-19-40-43-44-48)29(30(23)34)21-4-6-24(39-15-21)27(18-46-13-9-25(42-46)31(49)45-11-2-1-3-12-45)47-17-22(16-41-47)20-8-10-38-28(14-20)32(35,36)37/h4-10,13-17,19,27H,1-3,11-12,18H2/p+1/t27-/m1/s1
• InChIKey: ANQSSQCEGQVDCU-HHHXNRCGSA-O
• XLogP: 5.33
• TPSA: 127.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.09
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone?

The IUPAC name of [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone (CID 167422402) is [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone is O=C(c1ccn(C[C@H](c2ccc(-c3c(-[n+]4cnn[nH]4)ccc(Cl)c3F)cn2)n2cc(-c3ccnc(C(F)(F)F)c3)cn2)n1)N1CCCCC1.

What is the InChIKey of [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone?

The InChIKey is ANQSSQCEGQVDCU-HHHXNRCGSA-O. The full InChI is InChI=1S/C32H26ClF4N11O/c33-23-5-7-26(48-19-40-43-44-48)29(30(23)34)21-4-6-24(39-15-21)27(18-46-13-9-25(42-46)31(49)45-11-2-1-3-12-45)47-17-22(16-41-47)20-8-10-38-28(14-20)32(35,36)37/h4-10,13-17,19,27H,1-3,11-12,18H2/p+1/t27-/m1/s1.

What are the key properties of [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone?

[1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 693.09 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R)-2-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 167422402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).