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

C19H23ClF2N4O2S — CID 164725671

IUPAC(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(oxolan-3-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC4CCOC4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C19H23ClF2N4O2S/c1-11-5-18(17-13(4-16(20)29-17)19(21,22)10-28-18)6-14(23-11)15-8-26(25-24-15)7-12-2-3-27-9-12/h4,8,11-12,14,23H,2-3,5-7,9-10H2,1H3/t11-,12?,14-,18-/m0/s1
InChIKeyMHFOEXVQKCEHKQ-VOFJSGGMSA-N
MW444.94 g/mol
LogP3.86
Rot. Bonds3

About (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(oxolan-3-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-(oxolan-3-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725671) has the molecular formula C19H23ClF2N4O2S and a molecular weight of 444.94 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(oxolan-3-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-(oxolan-3-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725671
Molecular FormulaC19H23ClF2N4O2S
Molecular Weight444.94 g/mol
Exact Mass444.12
IUPAC Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(oxolan-3-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC4CCOC4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C19H23ClF2N4O2S/c1-11-5-18(17-13(4-16(20)29-17)19(21,22)10-28-18)6-14(23-11)15-8-26(25-24-15)7-12-2-3-27-9-12/h4,8,11-12,14,23H,2-3,5-7,9-10H2,1H3/t11-,12?,14-,18-/m0/s1
InChIKeyMHFOEXVQKCEHKQ-VOFJSGGMSA-N
XLogP3.86
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(oxolan-3-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-(oxolan-3-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164725671) is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(oxolan-3-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-(oxolan-3-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-(oxolan-3-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(CC4CCOC4)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-(oxolan-3-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is MHFOEXVQKCEHKQ-VOFJSGGMSA-N. The full InChI is InChI=1S/C19H23ClF2N4O2S/c1-11-5-18(17-13(4-16(20)29-17)19(21,22)10-28-18)6-14(23-11)15-8-26(25-24-15)7-12-2-3-27-9-12/h4,8,11-12,14,23H,2-3,5-7,9-10H2,1H3/t11-,12?,14-,18-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(oxolan-3-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-(oxolan-3-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 444.94 g/mol, XLogP of 3.86, 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-(oxolan-3-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).