7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride

C50H45Cl4F2N10O5P — CID 172940207

IUPAC7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride
SMILESCOc1cc(-c2nnc3n(C(CCl)c4ccc(F)cc4)cccc2-3)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cccn(C(CO)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C25H21ClFN5O.C25H24FN5O3.Cl3OP/c1-16-14-31(15-28-16)21-10-7-18(12-23(21)33-2)24-20-4-3-11-32(25(20)30-29-24)22(13-26)17-5-8-19(27)9-6-17;1-16-13-30(15-28-16)21-10-7-18(12-23(21)34-2)24(29-27)20-4-3-11-31(25(20)33)22(14-32)17-5-8-19(26)9-6-17;1-5(2,3)4/h3-12,14-15,22H,13H2,1-2H3;3-13,15,22,32H,14,27H2,1-2H3;/b;29-24+;
InChIKeyYPXZAQVUCLBJEY-BIDDQJOXSA-N
MW1076.76 g/mol
LogP11.11
Rot. Bonds13

About 7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride

7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride (PubChem CID 172940207) has the molecular formula C50H45Cl4F2N10O5P and a molecular weight of 1076.76 g/mol. Its IUPAC name is 7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride.

Molecular Properties

Compound Name7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride
PubChem CID172940207
Molecular FormulaC50H45Cl4F2N10O5P
Molecular Weight1076.76 g/mol
Exact Mass1074.20
IUPAC Name7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride
SMILESCOc1cc(-c2nnc3n(C(CCl)c4ccc(F)cc4)cccc2-3)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cccn(C(CO)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C25H21ClFN5O.C25H24FN5O3.Cl3OP/c1-16-14-31(15-28-16)21-10-7-18(12-23(21)33-2)24-20-4-3-11-32(25(20)30-29-24)22(13-26)17-5-8-19(27)9-6-17;1-16-13-30(15-28-16)21-10-7-18(12-23(21)34-2)24(29-27)20-4-3-11-31(25(20)33)22(14-32)17-5-8-19(26)9-6-17;1-5(2,3)4/h3-12,14-15,22H,13H2,1-2H3;3-13,15,22,32H,14,27H2,1-2H3;/b;29-24+;
InChIKeyYPXZAQVUCLBJEY-BIDDQJOXSA-N
XLogP11.11
TPSA182.49 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.76
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol
CID 57393417
2-[5-Chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol
CID 42633131
2-[5-Chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol
CID 58110572
(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol
CID 58110648
(2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol
CID 58110731
(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol
CID 58110756
(2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol
CID 58110820
(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol
CID 58110841
2-[5-Chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,5-difluorophenyl)ethanol
CID 58110878
N1-(4-{4-amino-1-[4-{([3-(1H-1-imidazolyl)propyl]amino}methyl)phenyl]-1H-pyrazolo [3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 69204194
1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;[2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,3-dihydropyrazolo[3,4-b]pyridin-7-yl]ethoxy]-tert-butyl-dimethylsilane;7-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-5-chloro-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one
CID 172923145
3-[C-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]carbonohydrazonoyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyridin-2-one;3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine;1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]-5-[(4-methoxyphenyl)methoxymethyl]pyridin-2-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine
CID 158093627

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride?
The IUPAC name of 7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride (CID 172940207) is 7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride.
What is the SMILES notation for 7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride?
The canonical SMILES for 7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride is COc1cc(-c2nnc3n(C(CCl)c4ccc(F)cc4)cccc2-3)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cccn(C(CO)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride?
The InChIKey is YPXZAQVUCLBJEY-BIDDQJOXSA-N. The full InChI is InChI=1S/C25H21ClFN5O.C25H24FN5O3.Cl3OP/c1-16-14-31(15-28-16)21-10-7-18(12-23(21)33-2)24-20-4-3-11-32(25(20)30-29-24)22(13-26)17-5-8-19(27)9-6-17;1-16-13-30(15-28-16)21-10-7-18(12-23(21)34-2)24(29-27)20-4-3-11-31(25(20)33)22(14-32)17-5-8-19(26)9-6-17;1-5(2,3)4/h3-12,14-15,22H,13H2,1-2H3;3-13,15,22,32H,14,27H2,1-2H3;/b;29-24+;.
What are the key properties of 7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride?
7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride has a molecular weight of 1076.76 g/mol, XLogP of 11.11, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride is sourced from PubChem (CID 172940207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).