3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane

C47H59ClF5N5O4S — CID 177210530

IUPAC3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane
SMILESCC.CCCCCN1CC(C)OC(C)C1.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C3=CC3)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C)S(C)(=O)=O
InChIInChI=1S/C34H30ClF5N4O3S.C11H23NO.C2H6/c1-17-12-26(33(38)8-10-34(39,40)11-9-33)42-30-27(17)32(45)44(25-7-6-24(35)28(18(25)2)29(41)48(3,46)47)31(43-30)23(20-4-5-20)15-19-13-21(36)16-22(37)14-19;1-4-5-6-7-12-8-10(2)13-11(3)9-12;1-2/h4,6-7,12-14,16,23,41H,5,8-11,15H2,1-3H3;10-11H,4-9H2,1-3H3;1-2H3/b41-29-;;
InChIKeyKBKBRXHXYRSRKF-LBRGRHRHSA-N
MW920.53 g/mol
LogP11.04
Rot. Bonds11

About 3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane

3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane (PubChem CID 177210530) has the molecular formula C47H59ClF5N5O4S and a molecular weight of 920.53 g/mol. Its IUPAC name is 3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane.

Molecular Properties

Compound Name3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane
PubChem CID177210530
Molecular FormulaC47H59ClF5N5O4S
Molecular Weight920.53 g/mol
Exact Mass919.39
IUPAC Name3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane
SMILESCC.CCCCCN1CC(C)OC(C)C1.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C3=CC3)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C)S(C)(=O)=O
InChIInChI=1S/C34H30ClF5N4O3S.C11H23NO.C2H6/c1-17-12-26(33(38)8-10-34(39,40)11-9-33)42-30-27(17)32(45)44(25-7-6-24(35)28(18(25)2)29(41)48(3,46)47)31(43-30)23(20-4-5-20)15-19-13-21(36)16-22(37)14-19;1-4-5-6-7-12-8-10(2)13-11(3)9-12;1-2/h4,6-7,12-14,16,23,41H,5,8-11,15H2,1-3H3;10-11H,4-9H2,1-3H3;1-2H3/b41-29-;;
InChIKeyKBKBRXHXYRSRKF-LBRGRHRHSA-N
XLogP11.04
TPSA118.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.53
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane?
The IUPAC name of 3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane (CID 177210530) is 3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane.
What is the SMILES notation for 3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane?
The canonical SMILES for 3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane is CC.CCCCCN1CC(C)OC(C)C1.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C3=CC3)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C)S(C)(=O)=O.
What is the InChIKey of 3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane?
The InChIKey is KBKBRXHXYRSRKF-LBRGRHRHSA-N. The full InChI is InChI=1S/C34H30ClF5N4O3S.C11H23NO.C2H6/c1-17-12-26(33(38)8-10-34(39,40)11-9-33)42-30-27(17)32(45)44(25-7-6-24(35)28(18(25)2)29(41)48(3,46)47)31(43-30)23(20-4-5-20)15-19-13-21(36)16-22(37)14-19;1-4-5-6-7-12-8-10(2)13-11(3)9-12;1-2/h4,6-7,12-14,16,23,41H,5,8-11,15H2,1-3H3;10-11H,4-9H2,1-3H3;1-2H3/b41-29-;;.
What are the key properties of 3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane?
3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane has a molecular weight of 920.53 g/mol, XLogP of 11.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-methyl-3-(C-methylsulfonylcarbonimidoyl)phenyl]-2-[1-(cyclopropen-1-yl)-2-(3,5-difluorophenyl)ethyl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;ethane is sourced from PubChem (CID 177210530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).