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

C25H27ClF2N4O2S — CID 123624314

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

(5R)-2-chloro-4,4-difluoro-5-[[5-methyl-3-[3-(oxolan-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 123624314) has the molecular formula C25H27ClF2N4O2S and a molecular weight of 521.03 g/mol. Its IUPAC name is (5R)-2-chloro-4,4-difluoro-5-[[5-methyl-3-[3-(oxolan-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

• Compound Name: (5R)-2-chloro-4,4-difluoro-5-[[5-methyl-3-[3-(oxolan-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 123624314
• Molecular Formula: C25H27ClF2N4O2S
• Molecular Weight: 521.03 g/mol
• Exact Mass: 520.15
• IUPAC Name: (5R)-2-chloro-4,4-difluoro-5-[[5-methyl-3-[3-(oxolan-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: Cc1[nH]nc(-c2ncccc2C2CCCO2)c1C[C@H]1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F
• InChI: InChI=1S/C25H27ClF2N4O2S/c1-14-16(22(32-31-14)21-15(4-2-8-30-21)18-5-3-11-33-18)12-19-25(27,28)17-13-20(26)35-23(17)24(34-19)6-9-29-10-7-24/h2,4,8,13,18-19,29H,3,5-7,9-12H2,1H3,(H,31,32)/t18?,19-/m1/s1
• InChIKey: KVSBHLANWSKXJS-MUMRKEEXSA-N
• XLogP: 5.66
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.03
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5R)-2-chloro-4,4-difluoro-5-[[5-methyl-3-[3-(oxolan-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 123624314) is (5R)-2-chloro-4,4-difluoro-5-[[5-methyl-3-[3-(oxolan-2-yl)-2-pyridinyl]-1H-pyrazol-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-[[5-methyl-3-[3-(oxolan-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

The canonical SMILES for (5R)-2-chloro-4,4-difluoro-5-[[5-methyl-3-[3-(oxolan-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1[nH]nc(-c2ncccc2C2CCCO2)c1C[C@H]1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F.

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

The InChIKey is KVSBHLANWSKXJS-MUMRKEEXSA-N. The full InChI is InChI=1S/C25H27ClF2N4O2S/c1-14-16(22(32-31-14)21-15(4-2-8-30-21)18-5-3-11-33-18)12-19-25(27,28)17-13-20(26)35-23(17)24(34-19)6-9-29-10-7-24/h2,4,8,13,18-19,29H,3,5-7,9-12H2,1H3,(H,31,32)/t18?,19-/m1/s1.

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

(5R)-2-chloro-4,4-difluoro-5-[[5-methyl-3-[3-(oxolan-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 521.03 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-chloro-4,4-difluoro-5-[[5-methyl-3-[3-(oxolan-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 123624314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).