N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C32H31F4N5O5S — CID 45486558

IUPACN-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(C)c1nc2nc(OC(C)C)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C32H31F4N5O5S/c1-5-47(44,45)15-14-40(28(42)17-22-8-12-26(33)25(16-22)32(34,35)36)20(4)30-39-29-24(11-13-27(38-29)46-19(2)3)31(43)41(30)23-9-6-21(18-37)7-10-23/h6-13,16,19-20H,5,14-15,17H2,1-4H3
InChIKeyURBAXRJBVRWOEC-UHFFFAOYSA-N
MW673.69 g/mol
LogP5.16
Rot. Bonds11

About N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 45486558) has the molecular formula C32H31F4N5O5S and a molecular weight of 673.69 g/mol. Its IUPAC name is N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID45486558
Molecular FormulaC32H31F4N5O5S
Molecular Weight673.69 g/mol
Exact Mass673.20
IUPAC NameN-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(C)c1nc2nc(OC(C)C)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C32H31F4N5O5S/c1-5-47(44,45)15-14-40(28(42)17-22-8-12-26(33)25(16-22)32(34,35)36)20(4)30-39-29-24(11-13-27(38-29)46-19(2)3)31(43)41(30)23-9-6-21(18-37)7-10-23/h6-13,16,19-20H,5,14-15,17H2,1-4H3
InChIKeyURBAXRJBVRWOEC-UHFFFAOYSA-N
XLogP5.16
TPSA135.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.69
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 45486558) is N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(C)c1nc2nc(OC(C)C)ccc2c(=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is URBAXRJBVRWOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N5O5S/c1-5-47(44,45)15-14-40(28(42)17-22-8-12-26(33)25(16-22)32(34,35)36)20(4)30-39-29-24(11-13-27(38-29)46-19(2)3)31(43)41(30)23-9-6-21(18-37)7-10-23/h6-13,16,19-20H,5,14-15,17H2,1-4H3.
What are the key properties of N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 673.69 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-cyanophenyl)-4-oxo-7-propan-2-yloxypyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 45486558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).