N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

C24H23FN6O4 — CID 66619541

IUPACN-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3cc(N)ncn3)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)O
InChIInChI=1S/C24H23FN6O4/c1-14(32)12-30-15(2)22(24(34)31(30)17-6-4-3-5-7-17)23(33)29-16-8-9-19(18(25)10-16)35-21-11-20(26)27-13-28-21/h3-11,13-14,32H,12H2,1-2H3,(H,29,33)(H2,26,27,28)
InChIKeyVBFKCCNMXFXRBF-UHFFFAOYSA-N
MW478.48 g/mol
LogP2.88
Rot. Bonds7

About N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 66619541) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID66619541
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC NameN-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3cc(N)ncn3)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)O
InChIInChI=1S/C24H23FN6O4/c1-14(32)12-30-15(2)22(24(34)31(30)17-6-4-3-5-7-17)23(33)29-16-8-9-19(18(25)10-16)35-21-11-20(26)27-13-28-21/h3-11,13-14,32H,12H2,1-2H3,(H,29,33)(H2,26,27,28)
InChIKeyVBFKCCNMXFXRBF-UHFFFAOYSA-N
XLogP2.88
TPSA137.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 66669886
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminopropanoate;hydrochloride
CID 66669771
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268684
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate
CID 59491042
1-(3-chlorophenyl)-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-(2-hydroxypropyl)-3-methyl-5-oxopyrazole-4-carboxamide
CID 66619500
N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 66803643
[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate
CID 87555556
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
CID 46938231
(Z)-but-2-enedioic acid;[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminoacetate
CID 68741758
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate;dihydrochloride
CID 46938230
(2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid
CID 68740265
1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268648

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 66619541) is N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3cc(N)ncn3)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)O.
What is the InChIKey of N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is VBFKCCNMXFXRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O4/c1-14(32)12-30-15(2)22(24(34)31(30)17-6-4-3-5-7-17)23(33)29-16-8-9-19(18(25)10-16)35-21-11-20(26)27-13-28-21/h3-11,13-14,32H,12H2,1-2H3,(H,29,33)(H2,26,27,28).
What are the key properties of N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 66619541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).