2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide

C22H22ClF2N5O2S — CID 58268555

IUPAC2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide
SMILESCc1nn(-c2ncccc2C(N)=O)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C22H22ClF2N5O2S/c1-13-14(11-30(28-13)20-15(19(26)31)3-2-6-27-20)10-29-7-4-21(5-8-29)18-16(9-17(23)33-18)22(24,25)12-32-21/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3,(H2,26,31)
InChIKeyCYUOWFHDYDDPIX-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.00
Rot. Bonds4

About 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide

2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 58268555) has the molecular formula C22H22ClF2N5O2S and a molecular weight of 493.97 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide
PubChem CID58268555
Molecular FormulaC22H22ClF2N5O2S
Molecular Weight493.97 g/mol
Exact Mass493.12
IUPAC Name2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide
SMILESCc1nn(-c2ncccc2C(N)=O)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C22H22ClF2N5O2S/c1-13-14(11-30(28-13)20-15(19(26)31)3-2-6-27-20)10-29-7-4-21(5-8-29)18-16(9-17(23)33-18)22(24,25)12-32-21/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3,(H2,26,31)
InChIKeyCYUOWFHDYDDPIX-UHFFFAOYSA-N
XLogP4.00
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide (CID 58268555) is 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide is Cc1nn(-c2ncccc2C(N)=O)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is CYUOWFHDYDDPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2S/c1-13-14(11-30(28-13)20-15(19(26)31)3-2-6-27-20)10-29-7-4-21(5-8-29)18-16(9-17(23)33-18)22(24,25)12-32-21/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3,(H2,26,31).
What are the key properties of 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide?
2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58268555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).