N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C30H27F4N5O4S — CID 45486555

IUPACN-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[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@H](C)c1nc2nc(C)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C30H27F4N5O4S/c1-4-44(42,43)14-13-38(26(40)16-21-8-12-25(31)24(15-21)30(32,33)34)19(3)28-37-27-23(11-5-18(2)36-27)29(41)39(28)22-9-6-20(17-35)7-10-22/h5-12,15,19H,4,13-14,16H2,1-3H3/t19-/m1/s1
InChIKeyRFXPVEJYQNWYRF-LJQANCHMSA-N
MW629.64 g/mol
LogP4.69
Rot. Bonds9

About N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 45486555) has the molecular formula C30H27F4N5O4S and a molecular weight of 629.64 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID45486555
Molecular FormulaC30H27F4N5O4S
Molecular Weight629.64 g/mol
Exact Mass629.17
IUPAC NameN-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[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@H](C)c1nc2nc(C)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C30H27F4N5O4S/c1-4-44(42,43)14-13-38(26(40)16-21-8-12-25(31)24(15-21)30(32,33)34)19(3)28-37-27-23(11-5-18(2)36-27)29(41)39(28)22-9-6-20(17-35)7-10-22/h5-12,15,19H,4,13-14,16H2,1-3H3/t19-/m1/s1
InChIKeyRFXPVEJYQNWYRF-LJQANCHMSA-N
XLogP4.69
TPSA126.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.64
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

(R)-N-(1-(3-(4-cyanophenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide
CID 16040696
CID 44182602
CID 44182602
(R)-N-(1-(3-(4-cyanophenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(2-(ethylsulfonyl)ethyl)-2-(3-fluoro-4-(trifluoromethyl)phenyl)acetamide
CID 45486560
N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 57394143
(R)-N-(1-(3-(4-cyanophenyl)-7-methoxy-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide
CID 45486556
rac-N-(1-(3-(4-cyanophenyl)-4-oxo-7-(trifluoromethyl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide
CID 45486559
N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide
CID 57390182
N-[(1,1-dioxothian-4-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 57390209
N-(2-ethylsulfonylethyl)-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 57400628
N-[(1R)-1-[3-(4-chlorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 57400629
N-(2-ethylsulfonylethyl)-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 57400677
N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 57402420

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 45486555) is N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[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@H](C)c1nc2nc(C)ccc2c(=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RFXPVEJYQNWYRF-LJQANCHMSA-N. The full InChI is InChI=1S/C30H27F4N5O4S/c1-4-44(42,43)14-13-38(26(40)16-21-8-12-25(31)24(15-21)30(32,33)34)19(3)28-37-27-23(11-5-18(2)36-27)29(41)39(28)22-9-6-20(17-35)7-10-22/h5-12,15,19H,4,13-14,16H2,1-3H3/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 629.64 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-cyanophenyl)-7-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 45486555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).