(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]

C23H25ClF2N4O2S — CID 123472497

About (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]

(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] (PubChem CID 123472497) has the molecular formula C23H25ClF2N4O2S and a molecular weight of 495.00 g/mol. Its IUPAC name is (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].

Molecular Properties

• Compound Name: (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]
• PubChem CID: 123472497
• Molecular Formula: C23H25ClF2N4O2S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.14
• IUPAC Name: (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]
• SMILES: COCc1cccnc1-n1cc(C[C@H]2OC3(CCNCC3)c3sc(Cl)cc3C2(F)F)c(C)n1
• InChI: InChI=1S/C23H25ClF2N4O2S/c1-14-16(12-30(29-14)21-15(13-31-2)4-3-7-28-21)10-18-23(25,26)17-11-19(24)33-20(17)22(32-18)5-8-27-9-6-22/h3-4,7,11-12,18,27H,5-6,8-10,13H2,1-2H3/t18-/m1/s1
• InChIKey: LYEGJCDUNISWRF-GOSISDBHSA-N
• XLogP: 4.75
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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]?

The IUPAC name of (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) is (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].

What is the SMILES notation for (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]?

The canonical SMILES for (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] is COCc1cccnc1-n1cc(C[C@H]2OC3(CCNCC3)c3sc(Cl)cc3C2(F)F)c(C)n1.

What is the InChIKey of (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]?

The InChIKey is LYEGJCDUNISWRF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25ClF2N4O2S/c1-14-16(12-30(29-14)21-15(13-31-2)4-3-7-28-21)10-18-23(25,26)17-11-19(24)33-20(17)22(32-18)5-8-27-9-6-22/h3-4,7,11-12,18,27H,5-6,8-10,13H2,1-2H3/t18-/m1/s1.

What are the key properties of (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]?

(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] has a molecular weight of 495.00 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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] is sourced from PubChem (CID 123472497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).