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

C25H25ClF2N6OS — CID 58268567

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

2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 58268567) has the molecular formula C25H25ClF2N6OS and a molecular weight of 531.03 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-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-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 58268567
• Molecular Formula: C25H25ClF2N6OS
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.15
• IUPAC Name: 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: Cc1nn(-c2ncccc2Cn2ccnc2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C25H25ClF2N6OS/c1-17-19(14-34(31-17)23-18(3-2-6-30-23)12-33-10-7-29-16-33)13-32-8-4-24(5-9-32)22-20(11-21(26)36-22)25(27,28)15-35-24/h2-3,6-7,10-11,14,16H,4-5,8-9,12-13,15H2,1H3
• InChIKey: NMKVRPJEEHKGKE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 61.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-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-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 58268567) is 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-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-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-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-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2ncccc2Cn2ccnc2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.

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

The InChIKey is NMKVRPJEEHKGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N6OS/c1-17-19(14-34(31-17)23-18(3-2-6-30-23)12-33-10-7-29-16-33)13-32-8-4-24(5-9-32)22-20(11-21(26)36-22)25(27,28)15-35-24/h2-3,6-7,10-11,14,16H,4-5,8-9,12-13,15H2,1H3.

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

2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 531.03 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 58268567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).