N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide

C31H33F3N6O3 — CID 59724156

IUPACN-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCONC(=O)c1cn(-c2ccc(CC)cc2)c2nc(Nc3ccc(C4CCN(CC(F)(F)F)CC4)cc3)ncc2c1=O
InChIInChI=1S/C31H33F3N6O3/c1-3-20-5-11-24(12-6-20)40-18-26(29(42)38-43-4-2)27(41)25-17-35-30(37-28(25)40)36-23-9-7-21(8-10-23)22-13-15-39(16-14-22)19-31(32,33)34/h5-12,17-18,22H,3-4,13-16,19H2,1-2H3,(H,38,42)(H,35,36,37)
InChIKeyHACKSGUVVPFKHC-UHFFFAOYSA-N
MW594.64 g/mol
LogP5.51
Rot. Bonds9

About N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide

N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59724156) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID59724156
Molecular FormulaC31H33F3N6O3
Molecular Weight594.64 g/mol
Exact Mass594.26
IUPAC NameN-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCONC(=O)c1cn(-c2ccc(CC)cc2)c2nc(Nc3ccc(C4CCN(CC(F)(F)F)CC4)cc3)ncc2c1=O
InChIInChI=1S/C31H33F3N6O3/c1-3-20-5-11-24(12-6-20)40-18-26(29(42)38-43-4-2)27(41)25-17-35-30(37-28(25)40)36-23-9-7-21(8-10-23)22-13-15-39(16-14-22)19-31(32,33)34/h5-12,17-18,22H,3-4,13-16,19H2,1-2H3,(H,38,42)(H,35,36,37)
InChIKeyHACKSGUVVPFKHC-UHFFFAOYSA-N
XLogP5.51
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide (CID 59724156) is N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide is CCONC(=O)c1cn(-c2ccc(CC)cc2)c2nc(Nc3ccc(C4CCN(CC(F)(F)F)CC4)cc3)ncc2c1=O.
What is the InChIKey of N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HACKSGUVVPFKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-3-20-5-11-24(12-6-20)40-18-26(29(42)38-43-4-2)27(41)25-17-35-30(37-28(25)40)36-23-9-7-21(8-10-23)22-13-15-39(16-14-22)19-31(32,33)34/h5-12,17-18,22H,3-4,13-16,19H2,1-2H3,(H,38,42)(H,35,36,37).
What are the key properties of N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-8-(4-ethylphenyl)-5-oxo-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).