2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane

C57H92F5N5O2 — CID 177210728

IUPAC2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane
SMILESCC.CC.CC.CC.CC.CCCC(C)CN1CC(C)OC(C)C1.[H]/N=C(\C)c1c(C)ccc(-n2c(C(CCC)Cc3cc(F)cc(F)c3)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C
InChIInChI=1S/C35H37F5N4O.C12H25NO.5C2H6/c1-6-7-24(15-23-16-25(36)18-26(37)17-23)32-43-31-30(20(3)14-28(42-31)34(38)10-12-35(39,40)13-11-34)33(45)44(32)27-9-8-19(2)29(21(27)4)22(5)41;1-5-6-10(2)7-13-8-11(3)14-12(4)9-13;5*1-2/h8-9,14,16-18,24,41H,6-7,10-13,15H2,1-5H3;10-12H,5-9H2,1-4H3;5*1-2H3/b41-22+;;;;;;
InChIKeyDINUHIJYHBRTSI-IFZOFDENSA-N
MW974.39 g/mol
LogP16.54
Rot. Bonds12

About 2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane

2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane (PubChem CID 177210728) has the molecular formula C57H92F5N5O2 and a molecular weight of 974.39 g/mol. Its IUPAC name is 2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane.

Molecular Properties

Compound Name2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane
PubChem CID177210728
Molecular FormulaC57H92F5N5O2
Molecular Weight974.39 g/mol
Exact Mass973.72
IUPAC Name2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane
SMILESCC.CC.CC.CC.CC.CCCC(C)CN1CC(C)OC(C)C1.[H]/N=C(\C)c1c(C)ccc(-n2c(C(CCC)Cc3cc(F)cc(F)c3)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C
InChIInChI=1S/C35H37F5N4O.C12H25NO.5C2H6/c1-6-7-24(15-23-16-25(36)18-26(37)17-23)32-43-31-30(20(3)14-28(42-31)34(38)10-12-35(39,40)13-11-34)33(45)44(32)27-9-8-19(2)29(21(27)4)22(5)41;1-5-6-10(2)7-13-8-11(3)14-12(4)9-13;5*1-2/h8-9,14,16-18,24,41H,6-7,10-13,15H2,1-5H3;10-12H,5-9H2,1-4H3;5*1-2H3/b41-22+;;;;;;
InChIKeyDINUHIJYHBRTSI-IFZOFDENSA-N
XLogP16.54
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.39
LogP ≤ 516.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane?
The IUPAC name of 2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane (CID 177210728) is 2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane.
What is the SMILES notation for 2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane?
The canonical SMILES for 2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane is CC.CC.CC.CC.CC.CCCC(C)CN1CC(C)OC(C)C1.[H]/N=C(\C)c1c(C)ccc(-n2c(C(CCC)Cc3cc(F)cc(F)c3)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C.
What is the InChIKey of 2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane?
The InChIKey is DINUHIJYHBRTSI-IFZOFDENSA-N. The full InChI is InChI=1S/C35H37F5N4O.C12H25NO.5C2H6/c1-6-7-24(15-23-16-25(36)18-26(37)17-23)32-43-31-30(20(3)14-28(42-31)34(38)10-12-35(39,40)13-11-34)33(45)44(32)27-9-8-19(2)29(21(27)4)22(5)41;1-5-6-10(2)7-13-8-11(3)14-12(4)9-13;5*1-2/h8-9,14,16-18,24,41H,6-7,10-13,15H2,1-5H3;10-12H,5-9H2,1-4H3;5*1-2H3/b41-22+;;;;;;.
What are the key properties of 2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane?
2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane has a molecular weight of 974.39 g/mol, XLogP of 16.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-difluorophenyl)pentan-2-yl]-3-(3-ethanimidoyl-2,4-dimethylphenyl)-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-(2-methylpentyl)morpholine;ethane is sourced from PubChem (CID 177210728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).