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

C25H26F2N4O4S — CID 90156468

IUPACmethyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)c(NC(=O)N[C@@H]2CNC[C@H]2CC(OC)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C25H26F2N4O4S/c1-34-20(15-8-9-17(26)18(27)10-15)11-16-12-28-13-19(16)29-25(33)31-22-21(14-6-4-3-5-7-14)30-23(36-22)24(32)35-2/h3-10,16,19-20,28H,11-13H2,1-2H3,(H2,29,31,33)/t16-,19-,20?/m1/s1
InChIKeyCKAHEIFNRFWASF-YPMWCJOZSA-N
MW516.57 g/mol
LogP4.36
Rot. Bonds8

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

methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate (PubChem CID 90156468) has the molecular formula C25H26F2N4O4S and a molecular weight of 516.57 g/mol. Its IUPAC name is methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
PubChem CID90156468
Molecular FormulaC25H26F2N4O4S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC Namemethyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)c(NC(=O)N[C@@H]2CNC[C@H]2CC(OC)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C25H26F2N4O4S/c1-34-20(15-8-9-17(26)18(27)10-15)11-16-12-28-13-19(16)29-25(33)31-22-21(14-6-4-3-5-7-14)30-23(36-22)24(32)35-2/h3-10,16,19-20,28H,11-13H2,1-2H3,(H2,29,31,33)/t16-,19-,20?/m1/s1
InChIKeyCKAHEIFNRFWASF-YPMWCJOZSA-N
XLogP4.36
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90156466
1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 90156523
5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide
CID 90156805
methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90166398
5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide
CID 123169674
Methyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 123715951
5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylic acid
CID 124189314
3-(3,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;methyl 5-(carbamoylamino)-4-phenyl-1,3-thiazole-2-carboxylate
CID 144629027

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate (CID 90156468) is methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate is COC(=O)c1nc(-c2ccccc2)c(NC(=O)N[C@@H]2CNC[C@H]2CC(OC)c2ccc(F)c(F)c2)s1.
What is the InChIKey of methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?
The InChIKey is CKAHEIFNRFWASF-YPMWCJOZSA-N. The full InChI is InChI=1S/C25H26F2N4O4S/c1-34-20(15-8-9-17(26)18(27)10-15)11-16-12-28-13-19(16)29-25(33)31-22-21(14-6-4-3-5-7-14)30-23(36-22)24(32)35-2/h3-10,16,19-20,28H,11-13H2,1-2H3,(H2,29,31,33)/t16-,19-,20?/m1/s1.
What are the key properties of methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?
methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 90156468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).