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

C30H29ClF2N6O5S — CID 166016395

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

3-[5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrazin-2-yl]-3-hydroxycyclobutane-1-carboxylic acid (PubChem CID 166016395) has the molecular formula C30H29ClF2N6O5S and a molecular weight of 659.12 g/mol. Its IUPAC name is 3-[5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrazin-2-yl]-3-hydroxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrazin-2-yl]-3-hydroxycyclobutane-1-carboxylic acid
• PubChem CID: 166016395
• Molecular Formula: C30H29ClF2N6O5S
• Molecular Weight: 659.12 g/mol
• Exact Mass: 658.16
• IUPAC Name: 3-[5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrazin-2-yl]-3-hydroxycyclobutane-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(C2CCN(c3cnc(C4(O)CC(C(=O)O)C4)cn3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C30H29ClF2N6O5S/c1-2-44-29(42)21-24(37-26(27-34-7-10-45-27)38-25(21)17-3-4-18(32)23(33)22(17)31)15-5-8-39(9-6-15)20-14-35-19(13-36-20)30(43)11-16(12-30)28(40)41/h3-4,7,10,13-16,25,43H,2,5-6,8-9,11-12H2,1H3,(H,37,38)(H,40,41)
• InChIKey: METRBPBIHMYEIV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 150.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.12
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrazin-2-yl]-3-hydroxycyclobutane-1-carboxylic acid (CID 166016395) is 3-[5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrazin-2-yl]-3-hydroxycyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrazin-2-yl]-3-hydroxycyclobutane-1-carboxylic acid is CCOC(=O)C1=C(C2CCN(c3cnc(C4(O)CC(C(=O)O)C4)cn3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

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

The InChIKey is METRBPBIHMYEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N6O5S/c1-2-44-29(42)21-24(37-26(27-34-7-10-45-27)38-25(21)17-3-4-18(32)23(33)22(17)31)15-5-8-39(9-6-15)20-14-35-19(13-36-20)30(43)11-16(12-30)28(40)41/h3-4,7,10,13-16,25,43H,2,5-6,8-9,11-12H2,1H3,(H,37,38)(H,40,41).

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

3-[5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrazin-2-yl]-3-hydroxycyclobutane-1-carboxylic acid has a molecular weight of 659.12 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrazin-2-yl]-3-hydroxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 166016395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).