methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate

C25H26F2N4O4S — CID 90166398

About methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate

methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate (PubChem CID 90166398) has the molecular formula C25H26F2N4O4S and a molecular weight of 516.57 g/mol. Its IUPAC name is methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
• PubChem CID: 90166398
• Molecular Formula: C25H26F2N4O4S
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.16
• IUPAC Name: methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
• SMILES: COCCN1C[C@@H](NC(=O)Nc2sc(C(=O)OC)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C25H26F2N4O4S/c1-34-11-10-31-13-17(16-8-9-18(26)19(27)12-16)20(14-31)28-25(33)30-22-21(15-6-4-3-5-7-15)29-23(36-22)24(32)35-2/h3-9,12,17,20H,10-11,13-14H2,1-2H3,(H2,28,30,33)/t17-,20+/m0/s1
• InChIKey: HWOKFHVQTLECBM-FXAWDEMLSA-N
• XLogP: 4.11
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?

The IUPAC name of methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate (CID 90166398) is methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate.

What is the SMILES notation for methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?

The canonical SMILES for methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate is COCCN1C[C@@H](NC(=O)Nc2sc(C(=O)OC)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?

The InChIKey is HWOKFHVQTLECBM-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H26F2N4O4S/c1-34-11-10-31-13-17(16-8-9-18(26)19(27)12-16)20(14-31)28-25(33)30-22-21(15-6-4-3-5-7-15)29-23(36-22)24(32)35-2/h3-9,12,17,20H,10-11,13-14H2,1-2H3,(H2,28,30,33)/t17-,20+/m0/s1.

What are the key properties of methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?

methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 90166398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).