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

C20H20ClF2N5OS — CID 164725547

IUPAC(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyridin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ccccn4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C20H20ClF2N5OS/c1-12-7-19(18-14(6-17(21)30-18)20(22,23)11-29-19)8-15(25-12)16-10-28(27-26-16)9-13-4-2-3-5-24-13/h2-6,10,12,15,25H,7-9,11H2,1H3/t12-,15-,19-/m0/s1
InChIKeySNWDPLSQDZZXIL-ODYMNIRHSA-N
MW451.93 g/mol
LogP4.27
Rot. Bonds3

About (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725547) has the molecular formula C20H20ClF2N5OS and a molecular weight of 451.93 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725547
Molecular FormulaC20H20ClF2N5OS
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyridin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ccccn4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C20H20ClF2N5OS/c1-12-7-19(18-14(6-17(21)30-18)20(22,23)11-29-19)8-15(25-12)16-10-28(27-26-16)9-13-4-2-3-5-24-13/h2-6,10,12,15,25H,7-9,11H2,1H3/t12-,15-,19-/m0/s1
InChIKeySNWDPLSQDZZXIL-ODYMNIRHSA-N
XLogP4.27
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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
[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]methanamine
CID 58268581
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
1-[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-phenyl]-N-methyl-methanamine
CID 67168385
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-difluoro-spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methyl-pyrazol-1-yl]-3-fluoro-phenyl]methyl]cyclopropanamine
CID 67170969
2-chloro-4,4-difluoro-1'-[[5-methyl-2-[3-(triazol-2-ylmethyl)-2-pyridinyl]-3,4-dihydropyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 68340734
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
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

Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164725547) is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ccccn4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyridin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is SNWDPLSQDZZXIL-ODYMNIRHSA-N. The full InChI is InChI=1S/C20H20ClF2N5OS/c1-12-7-19(18-14(6-17(21)30-18)20(22,23)11-29-19)8-15(25-12)16-10-28(27-26-16)9-13-4-2-3-5-24-13/h2-6,10,12,15,25H,7-9,11H2,1H3/t12-,15-,19-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 451.93 g/mol, XLogP of 4.27, 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-(pyridin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).