[3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate

C45H42ClF2N4O7P — CID 86650690

IUPAC[3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate
SMILESCC(C)(C)OP(=O)(OCn1cc(C(=O)Nc2ccc(Oc3ccnc(N=C(c4ccccc4)c4ccccc4)c3Cl)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1)OC(C)(C)C
InChIInChI=1S/C45H42ClF2N4O7P/c1-44(2,3)58-60(55,59-45(4,5)6)56-28-52-26-34(29-17-19-32(47)20-18-29)41(53)35(27-52)43(54)50-33-21-22-37(36(48)25-33)57-38-23-24-49-42(39(38)46)51-40(30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-27H,28H2,1-6H3,(H,50,54)
InChIKeyGCXUKCXHZPQGAV-UHFFFAOYSA-N
MW855.28 g/mol
LogP11.77
Rot. Bonds13

About [3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate

[3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate (PubChem CID 86650690) has the molecular formula C45H42ClF2N4O7P and a molecular weight of 855.28 g/mol. Its IUPAC name is [3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate.

Molecular Properties

Compound Name[3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate
PubChem CID86650690
Molecular FormulaC45H42ClF2N4O7P
Molecular Weight855.28 g/mol
Exact Mass854.24
IUPAC Name[3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate
SMILESCC(C)(C)OP(=O)(OCn1cc(C(=O)Nc2ccc(Oc3ccnc(N=C(c4ccccc4)c4ccccc4)c3Cl)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1)OC(C)(C)C
InChIInChI=1S/C45H42ClF2N4O7P/c1-44(2,3)58-60(55,59-45(4,5)6)56-28-52-26-34(29-17-19-32(47)20-18-29)41(53)35(27-52)43(54)50-33-21-22-37(36(48)25-33)57-38-23-24-49-42(39(38)46)51-40(30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-27H,28H2,1-6H3,(H,50,54)
InChIKeyGCXUKCXHZPQGAV-UHFFFAOYSA-N
XLogP11.77
TPSA130.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.28
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl phosphate
CID 159266494
N-[4-[[3-chloro-2-[[phenyl(phosphanyl)methylidene]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide
CID 71023565
N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 146441732
3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
CID 167584277
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
CID 167268113
N-[4-[(2-carbamoyl-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 169025743
N-[3-fluoro-4-[[7-(2-morpholin-4-ylethylamino)-1,6-naphthyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide
CID 155276643
ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate
CID 118151585
5-(4-fluorophenyl)-N-(3-fluoro-4-spiro[3,4-dihydropyrido[3,2-b][1,4]oxazine-2,1'-cyclopropane]-8-yloxyphenyl)-4-oxo-1H-pyridine-3-carboxamide
CID 72949061
5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide
CID 175460819
N-[4-[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 146425759
5-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-2,5-dicarboxamide
CID 146746007

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate?
The IUPAC name of [3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate (CID 86650690) is [3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate.
What is the SMILES notation for [3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate?
The canonical SMILES for [3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate is CC(C)(C)OP(=O)(OCn1cc(C(=O)Nc2ccc(Oc3ccnc(N=C(c4ccccc4)c4ccccc4)c3Cl)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1)OC(C)(C)C.
What is the InChIKey of [3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate?
The InChIKey is GCXUKCXHZPQGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42ClF2N4O7P/c1-44(2,3)58-60(55,59-45(4,5)6)56-28-52-26-34(29-17-19-32(47)20-18-29)41(53)35(27-52)43(54)50-33-21-22-37(36(48)25-33)57-38-23-24-49-42(39(38)46)51-40(30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-27H,28H2,1-6H3,(H,50,54).
What are the key properties of [3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate?
[3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate has a molecular weight of 855.28 g/mol, XLogP of 11.77, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxo-1-pyridinyl]methyl ditert-butyl phosphate is sourced from PubChem (CID 86650690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).