4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C29H27FN6O4 — CID 118888914

IUPAC4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccccc1C(C)NC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C29H27FN6O4/c1-15(20-6-4-5-7-24(20)40-3)32-27(37)21-13-17(8-10-22(21)30)26-25(16(2)33-29(39)35-26)28(38)34-19-9-11-23-18(12-19)14-31-36-23/h4-15,26H,1-3H3,(H,31,36)(H,32,37)(H,34,38)(H2,33,35,39)
InChIKeyUWIYUJKCXJAORH-UHFFFAOYSA-N
MW542.57 g/mol
LogP4.47
Rot. Bonds7

About 4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118888914) has the molecular formula C29H27FN6O4 and a molecular weight of 542.57 g/mol. Its IUPAC name is 4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID118888914
Molecular FormulaC29H27FN6O4
Molecular Weight542.57 g/mol
Exact Mass542.21
IUPAC Name4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccccc1C(C)NC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C29H27FN6O4/c1-15(20-6-4-5-7-24(20)40-3)32-27(37)21-13-17(8-10-22(21)30)26-25(16(2)33-29(39)35-26)28(38)34-19-9-11-23-18(12-19)14-31-36-23/h4-15,26H,1-3H3,(H,31,36)(H,32,37)(H,34,38)(H2,33,35,39)
InChIKeyUWIYUJKCXJAORH-UHFFFAOYSA-N
XLogP4.47
TPSA137.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118888914) is 4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccccc1C(C)NC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F.
What is the InChIKey of 4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is UWIYUJKCXJAORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O4/c1-15(20-6-4-5-7-24(20)40-3)32-27(37)21-13-17(8-10-22(21)30)26-25(16(2)33-29(39)35-26)28(38)34-19-9-11-23-18(12-19)14-31-36-23/h4-15,26H,1-3H3,(H,31,36)(H,32,37)(H,34,38)(H2,33,35,39).
What are the key properties of 4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[1-(2-methoxyphenyl)ethylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118888914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).