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

C16H18ClF2N3OS — CID 123640747

IUPAC2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1CC1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F
InChIInChI=1S/C16H18ClF2N3OS/c1-9-10(8-21-22-9)6-12-16(18,19)11-7-13(17)24-14(11)15(23-12)2-4-20-5-3-15/h7-8,12,20H,2-6H2,1H3,(H,21,22)
InChIKeyUFOWLTOYASQXCC-UHFFFAOYSA-N
MW373.86 g/mol
LogP3.75
Rot. Bonds2

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

2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 123640747) has the molecular formula C16H18ClF2N3OS and a molecular weight of 373.86 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID123640747
Molecular FormulaC16H18ClF2N3OS
Molecular Weight373.86 g/mol
Exact Mass373.08
IUPAC Name2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1CC1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F
InChIInChI=1S/C16H18ClF2N3OS/c1-9-10(8-21-22-9)6-12-16(18,19)11-7-13(17)24-14(11)15(23-12)2-4-20-5-3-15/h7-8,12,20H,2-6H2,1H3,(H,21,22)
InChIKeyUFOWLTOYASQXCC-UHFFFAOYSA-N
XLogP3.75
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 123640747) is 2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1[nH]ncc1CC1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F.
What is the InChIKey of 2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is UFOWLTOYASQXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N3OS/c1-9-10(8-21-22-9)6-12-16(18,19)11-7-13(17)24-14(11)15(23-12)2-4-20-5-3-15/h7-8,12,20H,2-6H2,1H3,(H,21,22).
What are the key properties of 2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 373.86 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 123640747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).