N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide

C30H27F7N4O5S — CID 45101529

IUPACN-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide
SMILESCCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C30H27F7N4O5S/c1-3-47(44,45)14-13-40(25(42)16-19-6-11-24(31)23(15-19)30(35,36)37)18(2)27-39-26-22(5-4-12-38-26)28(43)41(27)20-7-9-21(10-8-20)46-17-29(32,33)34/h4-12,15,18H,3,13-14,16-17H2,1-2H3/t18-/m1/s1
InChIKeyKKZXIEYKPIMYPS-GOSISDBHSA-N
MW688.62 g/mol
LogP5.45
Rot. Bonds11

About N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide

N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide (PubChem CID 45101529) has the molecular formula C30H27F7N4O5S and a molecular weight of 688.62 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide
PubChem CID45101529
Molecular FormulaC30H27F7N4O5S
Molecular Weight688.62 g/mol
Exact Mass688.16
IUPAC NameN-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide
SMILESCCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C30H27F7N4O5S/c1-3-47(44,45)14-13-40(25(42)16-19-6-11-24(31)23(15-19)30(35,36)37)18(2)27-39-26-22(5-4-12-38-26)28(43)41(27)20-7-9-21(10-8-20)46-17-29(32,33)34/h4-12,15,18H,3,13-14,16-17H2,1-2H3/t18-/m1/s1
InChIKeyKKZXIEYKPIMYPS-GOSISDBHSA-N
XLogP5.45
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.62
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide?
The IUPAC name of N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide (CID 45101529) is N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide?
The canonical SMILES for N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide is CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide?
The InChIKey is KKZXIEYKPIMYPS-GOSISDBHSA-N. The full InChI is InChI=1S/C30H27F7N4O5S/c1-3-47(44,45)14-13-40(25(42)16-19-6-11-24(31)23(15-19)30(35,36)37)18(2)27-39-26-22(5-4-12-38-26)28(43)41(27)20-7-9-21(10-8-20)46-17-29(32,33)34/h4-12,15,18H,3,13-14,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide?
N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide has a molecular weight of 688.62 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide is sourced from PubChem (CID 45101529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).