4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C28H32BrFN4O6S2 — CID 146591014

IUPAC4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)N2CCC(C3=C(C(=O)O)C(c4ccc(F)cc4Br)N=C(c4nccs4)N3)CC2)C1
InChIInChI=1S/C28H32BrFN4O6S2/c1-28(2,3)40-27(37)16-12-18(13-16)42(38,39)34-9-6-15(7-10-34)22-21(26(35)36)23(19-5-4-17(30)14-20(19)29)33-24(32-22)25-31-8-11-41-25/h4-5,8,11,14-16,18,23H,6-7,9-10,12-13H2,1-3H3,(H,32,33)(H,35,36)
InChIKeyPORLRBGPBFURPM-UHFFFAOYSA-N
MW683.62 g/mol
LogP4.64
Rot. Bonds7

About 4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 146591014) has the molecular formula C28H32BrFN4O6S2 and a molecular weight of 683.62 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID146591014
Molecular FormulaC28H32BrFN4O6S2
Molecular Weight683.62 g/mol
Exact Mass682.09
IUPAC Name4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)N2CCC(C3=C(C(=O)O)C(c4ccc(F)cc4Br)N=C(c4nccs4)N3)CC2)C1
InChIInChI=1S/C28H32BrFN4O6S2/c1-28(2,3)40-27(37)16-12-18(13-16)42(38,39)34-9-6-15(7-10-34)22-21(26(35)36)23(19-5-4-17(30)14-20(19)29)33-24(32-22)25-31-8-11-41-25/h4-5,8,11,14-16,18,23H,6-7,9-10,12-13H2,1-3H3,(H,32,33)(H,35,36)
InChIKeyPORLRBGPBFURPM-UHFFFAOYSA-N
XLogP4.64
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 146591014) is 4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)C1CC(S(=O)(=O)N2CCC(C3=C(C(=O)O)C(c4ccc(F)cc4Br)N=C(c4nccs4)N3)CC2)C1.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is PORLRBGPBFURPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrFN4O6S2/c1-28(2,3)40-27(37)16-12-18(13-16)42(38,39)34-9-6-15(7-10-34)22-21(26(35)36)23(19-5-4-17(30)14-20(19)29)33-24(32-22)25-31-8-11-41-25/h4-5,8,11,14-16,18,23H,6-7,9-10,12-13H2,1-3H3,(H,32,33)(H,35,36).
What are the key properties of 4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 683.62 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 146591014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).