N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide

C46H61ClF4N8O5 — CID 177210585

IUPACN,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide
SMILESCCCCC(=O)N(CCOC)CCOC.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)CNN)nc3nc(C4CCC(F)(F)CC4)cc(C)c3c2=O)c1C)C(C)C
InChIInChI=1S/C35H38ClF4N7O2.C11H23NO3/c1-17(2)31(41)30-19(4)27(6-5-24(30)36)47-33(26(44-28(48)16-43-42)14-20-12-22(37)15-23(38)13-20)46-32-29(34(47)49)18(3)11-25(45-32)21-7-9-35(39,40)10-8-21;1-4-5-6-11(13)12(7-9-14-2)8-10-15-3/h5-6,11-13,15,17,21,26,41,43H,7-10,14,16,42H2,1-4H3,(H,44,48);4-10H2,1-3H3/b41-31+;
InChIKeyIGXMWOICDZUKJH-HQBAYZNESA-N
MW917.49 g/mol
LogP7.81
Rot. Bonds19

About N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide

N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide (PubChem CID 177210585) has the molecular formula C46H61ClF4N8O5 and a molecular weight of 917.49 g/mol. Its IUPAC name is N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide.

Molecular Properties

Compound NameN,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide
PubChem CID177210585
Molecular FormulaC46H61ClF4N8O5
Molecular Weight917.49 g/mol
Exact Mass916.44
IUPAC NameN,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide
SMILESCCCCC(=O)N(CCOC)CCOC.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)CNN)nc3nc(C4CCC(F)(F)CC4)cc(C)c3c2=O)c1C)C(C)C
InChIInChI=1S/C35H38ClF4N7O2.C11H23NO3/c1-17(2)31(41)30-19(4)27(6-5-24(30)36)47-33(26(44-28(48)16-43-42)14-20-12-22(37)15-23(38)13-20)46-32-29(34(47)49)18(3)11-25(45-32)21-7-9-35(39,40)10-8-21;1-4-5-6-11(13)12(7-9-14-2)8-10-15-3/h5-6,11-13,15,17,21,26,41,43H,7-10,14,16,42H2,1-4H3,(H,44,48);4-10H2,1-3H3/b41-31+;
InChIKeyIGXMWOICDZUKJH-HQBAYZNESA-N
XLogP7.81
TPSA177.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.49
LogP ≤ 57.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide?
The IUPAC name of N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide (CID 177210585) is N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide.
What is the SMILES notation for N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide?
The canonical SMILES for N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide is CCCCC(=O)N(CCOC)CCOC.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)CNN)nc3nc(C4CCC(F)(F)CC4)cc(C)c3c2=O)c1C)C(C)C.
What is the InChIKey of N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide?
The InChIKey is IGXMWOICDZUKJH-HQBAYZNESA-N. The full InChI is InChI=1S/C35H38ClF4N7O2.C11H23NO3/c1-17(2)31(41)30-19(4)27(6-5-24(30)36)47-33(26(44-28(48)16-43-42)14-20-12-22(37)15-23(38)13-20)46-32-29(34(47)49)18(3)11-25(45-32)21-7-9-35(39,40)10-8-21;1-4-5-6-11(13)12(7-9-14-2)8-10-15-3/h5-6,11-13,15,17,21,26,41,43H,7-10,14,16,42H2,1-4H3,(H,44,48);4-10H2,1-3H3/b41-31+;.
What are the key properties of N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide?
N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide has a molecular weight of 917.49 g/mol, XLogP of 7.81, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methoxyethyl)pentanamide;N-[1-[3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-7-(4,4-difluorocyclohexyl)-5-methyl-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide is sourced from PubChem (CID 177210585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).