disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate

C26H20ClF2N4Na2O9P — CID 172761570

IUPACdisodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate
SMILESCCOc1ccn(-c2ccc(F)c(OCOP(=O)([O-])[O-])c2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1.[Na+].[Na+]
InChIInChI=1S/C26H22ClF2N4O9P.2Na/c1-2-39-19-8-10-33(15-4-5-16(28)21(12-15)40-13-41-43(36,37)38)26(35)22(19)25(34)32-14-3-6-18(17(29)11-14)42-20-7-9-31-24(30)23(20)27;;/h3-12H,2,13H2,1H3,(H2,30,31)(H,32,34)(H2,36,37,38);;/q;2*+1/p-2
InChIKeyLTIMKOMLOQFTIJ-UHFFFAOYSA-L
MW682.87 g/mol
LogP-2.62
Rot. Bonds11

About disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate

disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate (PubChem CID 172761570) has the molecular formula C26H20ClF2N4Na2O9P and a molecular weight of 682.87 g/mol. Its IUPAC name is disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate.

Molecular Properties

Compound Namedisodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate
PubChem CID172761570
Molecular FormulaC26H20ClF2N4Na2O9P
Molecular Weight682.87 g/mol
Exact Mass682.04
IUPAC Namedisodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate
SMILESCCOc1ccn(-c2ccc(F)c(OCOP(=O)([O-])[O-])c2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1.[Na+].[Na+]
InChIInChI=1S/C26H22ClF2N4O9P.2Na/c1-2-39-19-8-10-33(15-4-5-16(28)21(12-15)40-13-41-43(36,37)38)26(35)22(19)25(34)32-14-3-6-18(17(29)11-14)42-20-7-9-31-24(30)23(20)27;;/h3-12H,2,13H2,1H3,(H2,30,31)(H,32,34)(H2,36,37,38);;/q;2*+1/p-2
InChIKeyLTIMKOMLOQFTIJ-UHFFFAOYSA-L
XLogP-2.62
TPSA190.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 5-2.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[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-[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-[[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
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2H-pyridine-3-carboxamide
CID 90338904
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
[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl phosphate
CID 159266494
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-(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
4-ethoxy-N-[3-fluoro-4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 156759360
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carboxamide
CID 155177383
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
CID 167268113

Frequently Asked Questions

What is the IUPAC name of disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate?
The IUPAC name of 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) is disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate.
What is the SMILES notation for disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate?
The canonical SMILES for disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate is CCOc1ccn(-c2ccc(F)c(OCOP(=O)([O-])[O-])c2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1.[Na+].[Na+].
What is the InChIKey of disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate?
The InChIKey is LTIMKOMLOQFTIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H22ClF2N4O9P.2Na/c1-2-39-19-8-10-33(15-4-5-16(28)21(12-15)40-13-41-43(36,37)38)26(35)22(19)25(34)32-14-3-6-18(17(29)11-14)42-20-7-9-31-24(30)23(20)27;;/h3-12H,2,13H2,1H3,(H2,30,31)(H,32,34)(H2,36,37,38);;/q;2*+1/p-2.
What are the key properties of disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate?
disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate has a molecular weight of 682.87 g/mol, XLogP of -2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[5-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenoxy]methyl phosphate is sourced from PubChem (CID 172761570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).