N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

C30H27FN4O5 — CID 24901693

IUPACN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m1/s1
InChIKeyOHLUERTUZNIQEE-GOSISDBHSA-N
MW542.57 g/mol
LogP5.07
Rot. Bonds8

About N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 24901693) has the molecular formula C30H27FN4O5 and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID24901693
Molecular FormulaC30H27FN4O5
Molecular Weight542.57 g/mol
Exact Mass542.20
IUPAC NameN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m1/s1
InChIKeyOHLUERTUZNIQEE-GOSISDBHSA-N
XLogP5.07
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 24901693) is N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.
What is the InChIKey of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is OHLUERTUZNIQEE-GOSISDBHSA-N. The full InChI is InChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m1/s1.
What are the key properties of N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 24901693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).