N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C35H43ClF2N4O10P2 — CID 166997849

IUPACN-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESC=N/C(NC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)=C(Cl)\C(=C/C)Oc1ccc(NC(=O)c2c(OCC)ccn(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C35H43ClF2N4O10P2/c1-8-27(31(36)32(39-7)41-35(53(45,48-10-3)49-11-4)54(46,50-12-5)51-13-6)52-28-19-16-24(22-26(28)38)40-33(43)30-29(47-9-2)20-21-42(34(30)44)25-17-14-23(37)15-18-25/h8,14-22,35,41H,7,9-13H2,1-6H3,(H,40,43)/b27-8+,32-31-
InChIKeyVHHRVWQQKRXRIX-ZGVDCGLZSA-N
MW815.14 g/mol
LogP8.56
Rot. Bonds21

About N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 166997849) has the molecular formula C35H43ClF2N4O10P2 and a molecular weight of 815.14 g/mol. Its IUPAC name is N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID166997849
Molecular FormulaC35H43ClF2N4O10P2
Molecular Weight815.14 g/mol
Exact Mass814.21
IUPAC NameN-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESC=N/C(NC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)=C(Cl)\C(=C/C)Oc1ccc(NC(=O)c2c(OCC)ccn(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C35H43ClF2N4O10P2/c1-8-27(31(36)32(39-7)41-35(53(45,48-10-3)49-11-4)54(46,50-12-5)51-13-6)52-28-19-16-24(22-26(28)38)40-33(43)30-29(47-9-2)20-21-42(34(30)44)25-17-14-23(37)15-18-25/h8,14-22,35,41H,7,9-13H2,1-6H3,(H,40,43)/b27-8+,32-31-
InChIKeyVHHRVWQQKRXRIX-ZGVDCGLZSA-N
XLogP8.56
TPSA165.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.14
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-[bis(diethoxyphosphoryl)methylamino]-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 155006613
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 86288903
[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] diethyl phosphate
CID 154998159
4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 144803892
4-ethoxy-N-[3-fluoro-4-[[5-(3-methoxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 156759254
4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 156759319
N-[4-[3-(2-amino-4-pyridinyl)-4-methoxyphenyl]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 164863291
[4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate
CID 155006610
N-[4-[3-(2-amino-4-pyridinyl)-4-hydroxyphenyl]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 164863263
N-[4-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide;4-ethoxy-N-[4-[(5-ethoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 163991200
disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate
CID 172761570
4-ethoxy-N-[3-fluoro-4-[[5-(2-hydroxy-2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 156759352

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 166997849) is N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is C=N/C(NC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)=C(Cl)\C(=C/C)Oc1ccc(NC(=O)c2c(OCC)ccn(-c3ccc(F)cc3)c2=O)cc1F.
What is the InChIKey of N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is VHHRVWQQKRXRIX-ZGVDCGLZSA-N. The full InChI is InChI=1S/C35H43ClF2N4O10P2/c1-8-27(31(36)32(39-7)41-35(53(45,48-10-3)49-11-4)54(46,50-12-5)51-13-6)52-28-19-16-24(22-26(28)38)40-33(43)30-29(47-9-2)20-21-42(34(30)44)25-17-14-23(37)15-18-25/h8,14-22,35,41H,7,9-13H2,1-6H3,(H,40,43)/b27-8+,32-31-.
What are the key properties of N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 815.14 g/mol, XLogP of 8.56, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1E,3E)-1-[bis(diethoxyphosphoryl)methylamino]-2-chloro-1-(methylideneamino)penta-1,3-dien-3-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 166997849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).