ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C31H31ClF3N5O4S — CID 146344290

About ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146344290) has the molecular formula C31H31ClF3N5O4S and a molecular weight of 662.13 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146344290
• Molecular Formula: C31H31ClF3N5O4S
• Molecular Weight: 662.13 g/mol
• Exact Mass: 661.17
• IUPAC Name: ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C2CCN(c3ncc(C(=O)OC(C)(C)C)cc3F)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C31H31ClF3N5O4S/c1-5-43-30(42)21-24(38-26(28-36-10-13-45-28)39-25(21)18-6-7-19(33)23(35)22(18)32)16-8-11-40(12-9-16)27-20(34)14-17(15-37-27)29(41)44-31(2,3)4/h6-7,10,13-16,25H,5,8-9,11-12H2,1-4H3,(H,38,39)
• InChIKey: UGONULZIXOQQOX-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 106.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.13
LogP ≤ 5	6.39
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-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146344290) is ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-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-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C2CCN(c3ncc(C(=O)OC(C)(C)C)cc3F)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is UGONULZIXOQQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N5O4S/c1-5-43-30(42)21-24(38-26(28-36-10-13-45-28)39-25(21)18-6-7-19(33)23(35)22(18)32)16-8-11-40(12-9-16)27-20(34)14-17(15-37-27)29(41)44-31(2,3)4/h6-7,10,13-16,25H,5,8-9,11-12H2,1-4H3,(H,38,39).

What are the key properties of ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 662.13 g/mol, XLogP of 6.39, 7 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-[1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146344290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).