azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

C16H21ClF2N4OS — CID 87294369

IUPACazane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.N
InChIInChI=1S/C16H18ClF2N3OS.H3N/c1-10-11(7-20-21-10)8-22-4-2-15(3-5-22)14-12(6-13(17)24-14)16(18,19)9-23-15;/h6-7H,2-5,8-9H2,1H3,(H,20,21);1H3
InChIKeyVKBHZHVOTSXLBD-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.21
Rot. Bonds2

About azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 87294369) has the molecular formula C16H21ClF2N4OS and a molecular weight of 390.89 g/mol. Its IUPAC name is azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Nameazane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID87294369
Molecular FormulaC16H21ClF2N4OS
Molecular Weight390.89 g/mol
Exact Mass390.11
IUPAC Nameazane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.N
InChIInChI=1S/C16H18ClF2N3OS.H3N/c1-10-11(7-20-21-10)8-22-4-2-15(3-5-22)14-12(6-13(17)24-14)16(18,19)9-23-15;/h6-7H,2-5,8-9H2,1H3,(H,20,21);1H3
InChIKeyVKBHZHVOTSXLBD-UHFFFAOYSA-N
XLogP4.21
TPSA76.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 87294369) is azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1[nH]ncc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.N.
What is the InChIKey of azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is VKBHZHVOTSXLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N3OS.H3N/c1-10-11(7-20-21-10)8-22-4-2-15(3-5-22)14-12(6-13(17)24-14)16(18,19)9-23-15;/h6-7H,2-5,8-9H2,1H3,(H,20,21);1H3.
What are the key properties of azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 390.89 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 87294369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).