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

C25H26F2N4O4S — CID 123715951

IUPACmethyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
SMILESCOCCN1CC(NC(=O)Nc2sc(C(=O)OC)nc2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=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)
InChIKeyHWOKFHVQTLECBM-UHFFFAOYSA-N
MW516.57 g/mol
LogP4.11
Rot. Bonds8

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

methyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate (PubChem CID 123715951) has the molecular formula C25H26F2N4O4S and a molecular weight of 516.57 g/mol. Its IUPAC name is methyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
PubChem CID123715951
Molecular FormulaC25H26F2N4O4S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC Namemethyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
SMILESCOCCN1CC(NC(=O)Nc2sc(C(=O)OC)nc2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=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)
InChIKeyHWOKFHVQTLECBM-UHFFFAOYSA-N
XLogP4.11
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90166398
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
CID 122424586
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-6-oxo-3-phenylpyridazin-4-yl)urea
CID 90159223
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 122424571
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea
CID 142747353
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea
CID 118128604
1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041236
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-oxazol-5-yl)urea;1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea
CID 161353480
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(hydroxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
CID 71041069
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
CID 122424601
1-[3-(2-cyanopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71470155
1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041019

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate (CID 123715951) is methyl 5-[[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-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate is COCCN1CC(NC(=O)Nc2sc(C(=O)OC)nc2-c2ccccc2)C(c2ccc(F)c(F)c2)C1.
What is the InChIKey of methyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?
The InChIKey is HWOKFHVQTLECBM-UHFFFAOYSA-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).
What are the key properties of methyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?
methyl 5-[[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-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 123715951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).