FKZNAORYDMXOPN-LREBCSMRSA-N

C₂₉H₃₁ClF₂N₆O₇S — CID 158063936

About FKZNAORYDMXOPN-LREBCSMRSA-N

FKZNAORYDMXOPN-LREBCSMRSA-N (PubChem CID 158063936) has the molecular formula C₂₉H₃₁ClF₂N₆O₇S and a molecular weight of 681.12 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: FKZNAORYDMXOPN-LREBCSMRSA-N
• PubChem CID: 158063936
• Molecular Formula: C₂₉H₃₁ClF₂N₆O₇S
• Molecular Weight: 681.12 g/mol
• Exact Mass: 680.16
• IUPAC Name: 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: Cc1nn(-c2ncccc2Cn2ccnc2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C25H25ClF2N6OS.C4H6O6/c1-17-19(14-34(31-17)23-18(3-2-6-30-23)12-33-10-7-29-16-33)13-32-8-4-24(5-9-32)22-20(11-21(26)36-22)25(27,28)15-35-24;5-1(3(7)8)2(6)4(9)10/h2-3,6-7,10-11,14,16H,4-5,8-9,12-13,15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: FKZNAORYDMXOPN-LREBCSMRSA-N
• XLogP: 3.03
• TPSA: 176.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.12
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of FKZNAORYDMXOPN-LREBCSMRSA-N?

The IUPAC name of FKZNAORYDMXOPN-LREBCSMRSA-N (CID 158063936) is 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for FKZNAORYDMXOPN-LREBCSMRSA-N?

The canonical SMILES for FKZNAORYDMXOPN-LREBCSMRSA-N is Cc1nn(-c2ncccc2Cn2ccnc2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of FKZNAORYDMXOPN-LREBCSMRSA-N?

The InChIKey is FKZNAORYDMXOPN-LREBCSMRSA-N. The full InChI is InChI=1S/C25H25ClF2N6OS.C4H6O6/c1-17-19(14-34(31-17)23-18(3-2-6-30-23)12-33-10-7-29-16-33)13-32-8-4-24(5-9-32)22-20(11-21(26)36-22)25(27,28)15-35-24;5-1(3(7)8)2(6)4(9)10/h2-3,6-7,10-11,14,16H,4-5,8-9,12-13,15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

What are the key properties of FKZNAORYDMXOPN-LREBCSMRSA-N?

FKZNAORYDMXOPN-LREBCSMRSA-N has a molecular weight of 681.12 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for FKZNAORYDMXOPN-LREBCSMRSA-N is sourced from PubChem (CID 158063936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158063936 — identifiers, structure, computed properties (public domain)

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