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

C29H26F3N5O5S — CID 59465488

IUPACN-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCS(=O)(=O)CCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C29H26F3N5O5S/c1-3-43(40,41)16-15-36(25(38)17-20-8-12-23(13-9-20)42-29(30,31)32)19(2)27-35-26-24(5-4-14-34-26)28(39)37(27)22-10-6-21(18-33)7-11-22/h4-14,19H,3,15-17H2,1-2H3/t19-/m1/s1
InChIKeyQKKWOIFAXUSGKB-LJQANCHMSA-N
MW613.62 g/mol
LogP4.12
Rot. Bonds10

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

N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 59465488) has the molecular formula C29H26F3N5O5S and a molecular weight of 613.62 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID59465488
Molecular FormulaC29H26F3N5O5S
Molecular Weight613.62 g/mol
Exact Mass613.16
IUPAC NameN-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCS(=O)(=O)CCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C29H26F3N5O5S/c1-3-43(40,41)16-15-36(25(38)17-20-8-12-23(13-9-20)42-29(30,31)32)19(2)27-35-26-24(5-4-14-34-26)28(39)37(27)22-10-6-21(18-33)7-11-22/h4-14,19H,3,15-17H2,1-2H3/t19-/m1/s1
InChIKeyQKKWOIFAXUSGKB-LJQANCHMSA-N
XLogP4.12
TPSA135.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.62
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 59465488) is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide is CCS(=O)(=O)CCN(C(=O)Cc1ccc(OC(F)(F)F)cc1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is QKKWOIFAXUSGKB-LJQANCHMSA-N. The full InChI is InChI=1S/C29H26F3N5O5S/c1-3-43(40,41)16-15-36(25(38)17-20-8-12-23(13-9-20)42-29(30,31)32)19(2)27-35-26-24(5-4-14-34-26)28(39)37(27)22-10-6-21(18-33)7-11-22/h4-14,19H,3,15-17H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 613.62 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 59465488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).