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

C21H22ClF2N5OS — CID 164725607

IUPAC(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1cc(Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)ccn1
InChIInChI=1S/C21H22ClF2N5OS/c1-12-5-14(3-4-25-12)9-29-10-17(27-28-29)16-8-20(7-13(2)26-16)19-15(6-18(22)31-19)21(23,24)11-30-20/h3-6,10,13,16,26H,7-9,11H2,1-2H3/t13-,16-,20-/m0/s1
InChIKeyXDKHEQKLYSNASG-RISOHXOYSA-N
MW465.96 g/mol
LogP4.58
Rot. Bonds3

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

(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725607) has the molecular formula C21H22ClF2N5OS and a molecular weight of 465.96 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725607
Molecular FormulaC21H22ClF2N5OS
Molecular Weight465.96 g/mol
Exact Mass465.12
IUPAC Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1cc(Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)ccn1
InChIInChI=1S/C21H22ClF2N5OS/c1-12-5-14(3-4-25-12)9-29-10-17(27-28-29)16-8-20(7-13(2)26-16)19-15(6-18(22)31-19)21(23,24)11-30-20/h3-6,10,13,16,26H,7-9,11H2,1-2H3/t13-,16-,20-/m0/s1
InChIKeyXDKHEQKLYSNASG-RISOHXOYSA-N
XLogP4.58
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridin-3-yl]-N-methylmethanamine
CID 58268554
N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridin-3-yl]methyl]propan-2-amine
CID 58268616
2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-N-cyclopropyl-3-fluoroaniline
CID 67168294
2-[4-[(2-chloro-4,4-difluoro-spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methyl-pyrazol-1-yl]-3-fluoro-aniline
CID 67169250
N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]methyl]propan-2-amine
CID 89804067
5-[Amino-[7-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-6-chloro-4-fluoropyridin-3-amine
CID 89907815
(5R)-2-chloro-5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 123293668
5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 123454151
(5R)-2-chloro-4,4-difluoro-5-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 123472497
N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]ethanamine
CID 123577635
(5R)-2-chloro-4,4-difluoro-5-[[5-methyl-3-[3-(oxolan-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 123624314
(5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 123768318

Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164725607) is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1cc(Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)ccn1.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is XDKHEQKLYSNASG-RISOHXOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5OS/c1-12-5-14(3-4-25-12)9-29-10-17(27-28-29)16-8-20(7-13(2)26-16)19-15(6-18(22)31-19)21(23,24)11-30-20/h3-6,10,13,16,26H,7-9,11H2,1-2H3/t13-,16-,20-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 465.96 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methyl-4-pyridinyl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).