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

C28H26ClF2N5O4S — CID 162002204

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

2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyridine-4-carboxylic acid (PubChem CID 162002204) has the molecular formula C28H26ClF2N5O4S and a molecular weight of 602.06 g/mol. Its IUPAC name is 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyridine-4-carboxylic acid
• PubChem CID: 162002204
• Molecular Formula: C28H26ClF2N5O4S
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.14
• IUPAC Name: 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyridine-4-carboxylic acid
• SMILES: CCOC(=O)C1=C(C2CCN(c3cc(C(=O)O)cc(C)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C28H26ClF2N5O4S/c1-3-40-28(39)20-23(15-6-9-36(10-7-15)19-13-16(27(37)38)12-14(2)33-19)34-25(26-32-8-11-41-26)35-24(20)17-4-5-18(30)22(31)21(17)29/h4-5,8,11-13,15,24H,3,6-7,9-10H2,1-2H3,(H,34,35)(H,37,38)
• InChIKey: YSJBHHYBJXNULU-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 117.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	5.30
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 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyridine-4-carboxylic acid?

The IUPAC name of 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyridine-4-carboxylic acid (CID 162002204) is 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyridine-4-carboxylic acid.

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

The canonical SMILES for 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyridine-4-carboxylic acid is CCOC(=O)C1=C(C2CCN(c3cc(C(=O)O)cc(C)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

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

The InChIKey is YSJBHHYBJXNULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O4S/c1-3-40-28(39)20-23(15-6-9-36(10-7-15)19-13-16(27(37)38)12-14(2)33-19)34-25(26-32-8-11-41-26)35-24(20)17-4-5-18(30)22(31)21(17)29/h4-5,8,11-13,15,24H,3,6-7,9-10H2,1-2H3,(H,34,35)(H,37,38).

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

2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 602.06 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 162002204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).