ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C28H28ClF2N5O4S — CID 146240373

About ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146240373) has the molecular formula C28H28ClF2N5O4S and a molecular weight of 604.08 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146240373
• Molecular Formula: C28H28ClF2N5O4S
• Molecular Weight: 604.08 g/mol
• Exact Mass: 603.15
• IUPAC Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C2CCc3nn(CCCC(=O)OC)cc3C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C28H28ClF2N5O4S/c1-3-40-28(38)21-24(15-6-9-19-16(13-15)14-36(35-19)11-4-5-20(37)39-2)33-26(27-32-10-12-41-27)34-25(21)17-7-8-18(30)23(31)22(17)29/h7-8,10,12,14-15,25H,3-6,9,11,13H2,1-2H3,(H,33,34)
• InChIKey: ZBXKJSXQTFNTHX-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 107.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.08
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146240373) is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C2CCc3nn(CCCC(=O)OC)cc3C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is ZBXKJSXQTFNTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O4S/c1-3-40-28(38)21-24(15-6-9-19-16(13-15)14-36(35-19)11-4-5-20(37)39-2)33-26(27-32-10-12-41-27)34-25(21)17-7-8-18(30)23(31)22(17)29/h7-8,10,12,14-15,25H,3-6,9,11,13H2,1-2H3,(H,33,34).

What are the key properties of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 604.08 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146240373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).