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

C25H26F2N4O4S — CID 90156466

IUPACmethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
SMILESCOCC[C@@]1(NC(=O)Nc2sc(C(=O)OC)nc2-c2ccccc2)CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H26F2N4O4S/c1-34-11-10-25(14-28-13-17(25)16-8-9-18(26)19(27)12-16)31-24(33)30-21-20(15-6-4-3-5-7-15)29-22(36-21)23(32)35-2/h3-9,12,17,28H,10-11,13-14H2,1-2H3,(H2,30,31,33)/t17-,25+/m0/s1
InChIKeyQHROWWUQGRMFSE-SSOJOUAXSA-N
MW516.57 g/mol
LogP4.16
Rot. Bonds8

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

methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate (PubChem CID 90156466) 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)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
PubChem CID90156466
Molecular FormulaC25H26F2N4O4S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC Namemethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
SMILESCOCC[C@@]1(NC(=O)Nc2sc(C(=O)OC)nc2-c2ccccc2)CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H26F2N4O4S/c1-34-11-10-25(14-28-13-17(25)16-8-9-18(26)19(27)12-16)31-24(33)30-21-20(15-6-4-3-5-7-15)29-22(36-21)23(32)35-2/h3-9,12,17,28H,10-11,13-14H2,1-2H3,(H2,30,31,33)/t17-,25+/m0/s1
InChIKeyQHROWWUQGRMFSE-SSOJOUAXSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(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)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate (CID 90156466) is methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(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)-3-(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)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate is COCC[C@@]1(NC(=O)Nc2sc(C(=O)OC)nc2-c2ccccc2)CNC[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?
The InChIKey is QHROWWUQGRMFSE-SSOJOUAXSA-N. The full InChI is InChI=1S/C25H26F2N4O4S/c1-34-11-10-25(14-28-13-17(25)16-8-9-18(26)19(27)12-16)31-24(33)30-21-20(15-6-4-3-5-7-15)29-22(36-21)23(32)35-2/h3-9,12,17,28H,10-11,13-14H2,1-2H3,(H2,30,31,33)/t17-,25+/m0/s1.
What are the key properties of methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate?
methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 4.16, 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-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 90156466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).