3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid

C27H27F2N5O4S — CID 146240459

About 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid

3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid (PubChem CID 146240459) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid
• PubChem CID: 146240459
• Molecular Formula: C27H27F2N5O4S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.18
• IUPAC Name: 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid
• SMILES: CCOC(=O)C1=C(C2CCc3nn(CCC(=O)O)cc3C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1C
• InChI: InChI=1S/C27H27F2N5O4S/c1-3-38-27(37)21-23(15-4-7-19-16(12-15)13-34(33-19)10-8-20(35)36)31-25(26-30-9-11-39-26)32-24(21)17-5-6-18(28)22(29)14(17)2/h5-6,9,11,13,15,24H,3-4,7-8,10,12H2,1-2H3,(H,31,32)(H,35,36)
• InChIKey: FUQMRAGPKMRYGP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 118.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid?

The IUPAC name of 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid (CID 146240459) is 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid.

What is the SMILES notation for 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid?

The canonical SMILES for 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid is CCOC(=O)C1=C(C2CCc3nn(CCC(=O)O)cc3C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1C.

What is the InChIKey of 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid?

The InChIKey is FUQMRAGPKMRYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-3-38-27(37)21-23(15-4-7-19-16(12-15)13-34(33-19)10-8-20(35)36)31-25(26-30-9-11-39-26)32-24(21)17-5-6-18(28)22(29)14(17)2/h5-6,9,11,13,15,24H,3-4,7-8,10,12H2,1-2H3,(H,31,32)(H,35,36).

What are the key properties of 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid?

3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid has a molecular weight of 555.61 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid is sourced from PubChem (CID 146240459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).