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

C28H25FN6O4 — CID 118888912

IUPAC4-[4-fluoro-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C28H25FN6O4/c1-15-24(27(37)33-19-8-10-22-18(11-19)14-31-35-22)25(34-28(38)32-15)16-7-9-21(29)20(12-16)26(36)30-13-17-5-3-4-6-23(17)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
InChIKeyASPDMKGCEMLVBM-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.91
Rot. Bonds7

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

4-[4-fluoro-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118888912) has the molecular formula C28H25FN6O4 and a molecular weight of 528.54 g/mol. Its IUPAC name is 4-[4-fluoro-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID118888912
Molecular FormulaC28H25FN6O4
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC Name4-[4-fluoro-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C28H25FN6O4/c1-15-24(27(37)33-19-8-10-22-18(11-19)14-31-35-22)25(34-28(38)32-15)16-7-9-21(29)20(12-16)26(36)30-13-17-5-3-4-6-23(17)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
InChIKeyASPDMKGCEMLVBM-UHFFFAOYSA-N
XLogP3.91
TPSA137.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Fluorophenyl)-N-1H-indazol-5-yl-6-methyl-2-[4-(methyloxy)phenyl]-1,4-dihydro-5-pyrimidinecarboxamide
CID 11590594
Dihydropyrimidine, 20
CID 25093240
4-[3-[(2,6-difluorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888942
N-{[cis-4-(2-Phenoxyethyl)cyclohexyl]methyl}-1H-indazole-5-carboxamide
CID 44442113
2-fluoro-5-[5-(1H-indazol-5-ylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoic acid
CID 118875292
4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888904
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
4-[3-[2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888916
4-[3-(benzylcarbamoyl)-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888917
US10023564, Example 32
CID 118888920
US10023564, Example 35
CID 118888927
4-[4-fluoro-3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888929

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[(2-methoxyphenyl)methylcarbamoyl]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-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118888912) is 4-[4-fluoro-3-[(2-methoxyphenyl)methylcarbamoyl]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-[(2-methoxyphenyl)methylcarbamoyl]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-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccccc1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F.
What is the InChIKey of 4-[4-fluoro-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ASPDMKGCEMLVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O4/c1-15-24(27(37)33-19-8-10-22-18(11-19)14-31-35-22)25(34-28(38)32-15)16-7-9-21(29)20(12-16)26(36)30-13-17-5-3-4-6-23(17)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38).
What are the key properties of 4-[4-fluoro-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-[4-fluoro-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 3.91, 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-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118888912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).