2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid

C25H26ClF3N4O7S — CID 90654746

IUPAC2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid
SMILESCc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C21H20ClF3N4OS.C4H6O6/c1-13-14(11-29(27-13)19-16(23)3-2-6-26-19)10-28-7-4-20(5-8-28)18-15(9-17(22)31-18)21(24,25)12-30-20;5-1(3(7)8)2(6)4(9)10/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyITMZJOPRUNLERC-UHFFFAOYSA-N
MW619.02 g/mol
LogP2.92
Rot. Bonds6

About 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid

2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid (PubChem CID 90654746) has the molecular formula C25H26ClF3N4O7S and a molecular weight of 619.02 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid
PubChem CID90654746
Molecular FormulaC25H26ClF3N4O7S
Molecular Weight619.02 g/mol
Exact Mass618.12
IUPAC Name2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid
SMILESCc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C21H20ClF3N4OS.C4H6O6/c1-13-14(11-29(27-13)19-16(23)3-2-6-26-19)10-28-7-4-20(5-8-28)18-15(9-17(22)31-18)21(24,25)12-30-20;5-1(3(7)8)2(6)4(9)10/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyITMZJOPRUNLERC-UHFFFAOYSA-N
XLogP2.92
TPSA158.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.02
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid (CID 90654746) is 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid is Cc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid?
The InChIKey is ITMZJOPRUNLERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4OS.C4H6O6/c1-13-14(11-29(27-13)19-16(23)3-2-6-26-19)10-28-7-4-20(5-8-28)18-15(9-17(22)31-18)21(24,25)12-30-20;5-1(3(7)8)2(6)4(9)10/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid?
2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid has a molecular weight of 619.02 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 90654746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).