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

C22H25ClF2N6OS — CID 177273144

IUPAC(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[3-(2-methylpyrimidin-5-yl)propyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1ncc(CCCn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)cn1
InChIInChI=1S/C22H25ClF2N6OS/c1-13-7-21(20-16(6-19(23)33-20)22(24,25)12-32-21)8-17(28-13)18-11-31(30-29-18)5-3-4-15-9-26-14(2)27-10-15/h6,9-11,13,17,28H,3-5,7-8,12H2,1-2H3/t13-,17-,21-/m0/s1
InChIKeyVSIRYAYWNFSPSB-GTXQTCRKSA-N
MW495.00 g/mol
LogP4.55
Rot. Bonds5

About (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[3-(2-methylpyrimidin-5-yl)propyl]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-[3-(2-methylpyrimidin-5-yl)propyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 177273144) has the molecular formula C22H25ClF2N6OS and a molecular weight of 495.00 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[3-(2-methylpyrimidin-5-yl)propyl]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-[3-(2-methylpyrimidin-5-yl)propyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID177273144
Molecular FormulaC22H25ClF2N6OS
Molecular Weight495.00 g/mol
Exact Mass494.15
IUPAC Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[3-(2-methylpyrimidin-5-yl)propyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1ncc(CCCn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)cn1
InChIInChI=1S/C22H25ClF2N6OS/c1-13-7-21(20-16(6-19(23)33-20)22(24,25)12-32-21)8-17(28-13)18-11-31(30-29-18)5-3-4-15-9-26-14(2)27-10-15/h6,9-11,13,17,28H,3-5,7-8,12H2,1-2H3/t13-,17-,21-/m0/s1
InChIKeyVSIRYAYWNFSPSB-GTXQTCRKSA-N
XLogP4.55
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[3-(2-methylpyrimidin-5-yl)propyl]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-[3-(2-methylpyrimidin-5-yl)propyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 177273144) is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[3-(2-methylpyrimidin-5-yl)propyl]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-[3-(2-methylpyrimidin-5-yl)propyl]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-[3-(2-methylpyrimidin-5-yl)propyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1ncc(CCCn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)cn1.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[3-(2-methylpyrimidin-5-yl)propyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is VSIRYAYWNFSPSB-GTXQTCRKSA-N. The full InChI is InChI=1S/C22H25ClF2N6OS/c1-13-7-21(20-16(6-19(23)33-20)22(24,25)12-32-21)8-17(28-13)18-11-31(30-29-18)5-3-4-15-9-26-14(2)27-10-15/h6,9-11,13,17,28H,3-5,7-8,12H2,1-2H3/t13-,17-,21-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[3-(2-methylpyrimidin-5-yl)propyl]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-[3-(2-methylpyrimidin-5-yl)propyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 495.00 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-[3-(2-methylpyrimidin-5-yl)propyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 177273144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).