1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one

C31H37F2N3O4S2 — CID 157221313

IUPAC1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(C)(F)F)nc4)CC2)OC(C)C3)cc1
InChIInChI=1S/C31H37F2N3O4S2/c1-5-42(38,39)25-9-6-22(7-10-25)8-11-26(37)27-17-23-16-20(2)40-31(28(23)41-27)12-14-36(15-13-31)21(3)24-18-34-29(35-19-24)30(4,32)33/h6-7,9-10,17-21H,5,8,11-16H2,1-4H3
InChIKeyATAFZAJOEIJJAL-UHFFFAOYSA-N
MW617.78 g/mol
LogP6.27
Rot. Bonds9

About 1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one

1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one (PubChem CID 157221313) has the molecular formula C31H37F2N3O4S2 and a molecular weight of 617.78 g/mol. Its IUPAC name is 1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
PubChem CID157221313
Molecular FormulaC31H37F2N3O4S2
Molecular Weight617.78 g/mol
Exact Mass617.22
IUPAC Name1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(C)(F)F)nc4)CC2)OC(C)C3)cc1
InChIInChI=1S/C31H37F2N3O4S2/c1-5-42(38,39)25-9-6-22(7-10-25)8-11-26(37)27-17-23-16-20(2)40-31(28(23)41-27)12-14-36(15-13-31)21(3)24-18-34-29(35-19-24)30(4,32)33/h6-7,9-10,17-21H,5,8,11-16H2,1-4H3
InChIKeyATAFZAJOEIJJAL-UHFFFAOYSA-N
XLogP6.27
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one (CID 157221313) is 1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one is CCS(=O)(=O)c1ccc(CCC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(C)(F)F)nc4)CC2)OC(C)C3)cc1.
What is the InChIKey of 1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
The InChIKey is ATAFZAJOEIJJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O4S2/c1-5-42(38,39)25-9-6-22(7-10-25)8-11-26(37)27-17-23-16-20(2)40-31(28(23)41-27)12-14-36(15-13-31)21(3)24-18-34-29(35-19-24)30(4,32)33/h6-7,9-10,17-21H,5,8,11-16H2,1-4H3.
What are the key properties of 1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one has a molecular weight of 617.78 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-3-(4-ethylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 157221313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).