2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

C22H20ClF3N4O3S — CID 123445362

IUPAC2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2c(F)cccc2[N+](=O)[O-])cc1CC1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F
InChIInChI=1S/C22H20ClF3N4O3S/c1-12-13(11-29(28-12)19-15(24)3-2-4-16(19)30(31)32)9-17-22(25,26)14-10-18(23)34-20(14)21(33-17)5-7-27-8-6-21/h2-4,10-11,17,27H,5-9H2,1H3
InChIKeyVBQYWGXXDRXUGZ-UHFFFAOYSA-N
MW512.94 g/mol
LogP5.25
Rot. Bonds4

About 2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 123445362) has the molecular formula C22H20ClF3N4O3S and a molecular weight of 512.94 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID123445362
Molecular FormulaC22H20ClF3N4O3S
Molecular Weight512.94 g/mol
Exact Mass512.09
IUPAC Name2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2c(F)cccc2[N+](=O)[O-])cc1CC1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F
InChIInChI=1S/C22H20ClF3N4O3S/c1-12-13(11-29(28-12)19-15(24)3-2-4-16(19)30(31)32)9-17-22(25,26)14-10-18(23)34-20(14)21(33-17)5-7-27-8-6-21/h2-4,10-11,17,27H,5-9H2,1H3
InChIKeyVBQYWGXXDRXUGZ-UHFFFAOYSA-N
XLogP5.25
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.94
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 123445362) is 2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2c(F)cccc2[N+](=O)[O-])cc1CC1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F.
What is the InChIKey of 2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is VBQYWGXXDRXUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S/c1-12-13(11-29(28-12)19-15(24)3-2-4-16(19)30(31)32)9-17-22(25,26)14-10-18(23)34-20(14)21(33-17)5-7-27-8-6-21/h2-4,10-11,17,27H,5-9H2,1H3.
What are the key properties of 2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 512.94 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-difluoro-5-[[1-(2-fluoro-6-nitrophenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 123445362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).