3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid

C27H29ClF2N4O6S2 — CID 146642994

About 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid

3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid (PubChem CID 146642994) has the molecular formula C27H29ClF2N4O6S2 and a molecular weight of 643.13 g/mol. Its IUPAC name is 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid
• PubChem CID: 146642994
• Molecular Formula: C27H29ClF2N4O6S2
• Molecular Weight: 643.13 g/mol
• Exact Mass: 642.12
• IUPAC Name: 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(C2CCN(S(=O)(=O)CC3CC(C(=O)O)C3)CC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C27H29ClF2N4O6S2/c1-2-40-27(37)19-22(15-5-8-34(9-6-15)42(38,39)13-14-11-16(12-14)26(35)36)32-24(25-31-7-10-41-25)33-23(19)17-3-4-18(29)21(30)20(17)28/h3-4,7,10,14-16,23H,2,5-6,8-9,11-13H2,1H3,(H,32,33)(H,35,36)/t14?,16?,23-/m1/s1
• InChIKey: YPSOKMLIJDEINQ-HHQIGMCSSA-N
• XLogP: 4.14
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.13
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid (CID 146642994) is 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid is CCOC(=O)C1=C(C2CCN(S(=O)(=O)CC3CC(C(=O)O)C3)CC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)c(F)c1Cl.

What is the InChIKey of 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid?

The InChIKey is YPSOKMLIJDEINQ-HHQIGMCSSA-N. The full InChI is InChI=1S/C27H29ClF2N4O6S2/c1-2-40-27(37)19-22(15-5-8-34(9-6-15)42(38,39)13-14-11-16(12-14)26(35)36)32-24(25-31-7-10-41-25)33-23(19)17-3-4-18(29)21(30)20(17)28/h3-4,7,10,14-16,23H,2,5-6,8-9,11-13H2,1H3,(H,32,33)(H,35,36)/t14?,16?,23-/m1/s1.

What are the key properties of 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid?

3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid has a molecular weight of 643.13 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4S)-4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146642994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).