tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea

C40H46F4N8O6S — CID 159649404

IUPACtert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)OC(C)(C)C)C1.CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1)C1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C22H26F2N4O3.C18H20F2N4O3S/c1-22(2,3)31-21(30)28-8-7-18(13-28)27(4)20(29)26-19-6-5-14(12-25-19)15-9-16(23)11-17(24)10-15;1-23(16-5-6-24(11-16)28(2,26)27)18(25)22-17-4-3-12(10-21-17)13-7-14(19)9-15(20)8-13/h5-6,9-12,18H,7-8,13H2,1-4H3,(H,25,26,29);3-4,7-10,16H,5-6,11H2,1-2H3,(H,21,22,25)
InChIKeyMRJJDELRVXPLKG-UHFFFAOYSA-N
MW842.92 g/mol
LogP7.02
Rot. Bonds7

About tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea

tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea (PubChem CID 159649404) has the molecular formula C40H46F4N8O6S and a molecular weight of 842.92 g/mol. Its IUPAC name is tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Nametert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea
PubChem CID159649404
Molecular FormulaC40H46F4N8O6S
Molecular Weight842.92 g/mol
Exact Mass842.32
IUPAC Nametert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)OC(C)(C)C)C1.CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1)C1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C22H26F2N4O3.C18H20F2N4O3S/c1-22(2,3)31-21(30)28-8-7-18(13-28)27(4)20(29)26-19-6-5-14(12-25-19)15-9-16(23)11-17(24)10-15;1-23(16-5-6-24(11-16)28(2,26)27)18(25)22-17-4-3-12(10-21-17)13-7-14(19)9-15(20)8-13/h5-6,9-12,18H,7-8,13H2,1-4H3,(H,25,26,29);3-4,7-10,16H,5-6,11H2,1-2H3,(H,21,22,25)
InChIKeyMRJJDELRVXPLKG-UHFFFAOYSA-N
XLogP7.02
TPSA157.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.92
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate
CID 20829969
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-(1-propanoylpyrrolidin-3-yl)urea
CID 20829906
3-(5-fluoro-2-pyridinyl)-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
CID 154764943
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea
CID 10275367
N-[5-(3,5-difluorophenyl)-2-pyridinyl]-2-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 58442893
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10136719
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane
CID 161280002
3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
CID 156738014
tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334
2-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]-N-[5-(3,5-difluorophenyl)-2-pyridinyl]acetamide
CID 58442871
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea?
The IUPAC name of tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea (CID 159649404) is tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea.
What is the SMILES notation for tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea?
The canonical SMILES for tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)OC(C)(C)C)C1.CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1)C1CCN(S(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea?
The InChIKey is MRJJDELRVXPLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O3.C18H20F2N4O3S/c1-22(2,3)31-21(30)28-8-7-18(13-28)27(4)20(29)26-19-6-5-14(12-25-19)15-9-16(23)11-17(24)10-15;1-23(16-5-6-24(11-16)28(2,26)27)18(25)22-17-4-3-12(10-21-17)13-7-14(19)9-15(20)8-13/h5-6,9-12,18H,7-8,13H2,1-4H3,(H,25,26,29);3-4,7-10,16H,5-6,11H2,1-2H3,(H,21,22,25).
What are the key properties of tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea?
tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea has a molecular weight of 842.92 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea is sourced from PubChem (CID 159649404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).