2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

C24H26ClF3N4O2S — CID 58268564

About 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 58268564) has the molecular formula C24H26ClF3N4O2S and a molecular weight of 527.01 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

• Compound Name: 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 58268564
• Molecular Formula: C24H26ClF3N4O2S
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.14
• IUPAC Name: 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: CC(C)OCc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C24H26ClF3N4O2S/c1-15(2)33-13-19-16(12-32(30-19)22-18(26)4-3-7-29-22)11-31-8-5-23(6-9-31)21-17(10-20(25)35-21)24(27,28)14-34-23/h3-4,7,10,12,15H,5-6,8-9,11,13-14H2,1-2H3
• InChIKey: VDMVSMLZRXDEPQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 52.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

The IUPAC name of 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 58268564) is 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

What is the SMILES notation for 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

The canonical SMILES for 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is CC(C)OCc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.

What is the InChIKey of 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

The InChIKey is VDMVSMLZRXDEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4O2S/c1-15(2)33-13-19-16(12-32(30-19)22-18(26)4-3-7-29-22)11-31-8-5-23(6-9-31)21-17(10-20(25)35-21)24(27,28)14-34-23/h3-4,7,10,12,15H,5-6,8-9,11,13-14H2,1-2H3.

What are the key properties of 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 527.01 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-(propan-2-yloxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 58268564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).