1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C87H104FN21O6 — CID 158337155

IUPAC1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(C)c(F)c2)N1C.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)N1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)N1C
InChIInChI=1S/C30H36FN7O2.C29H35N7O2.C28H33N7O2/c1-19-11-12-21(15-25(19)31)28-26(16-24(37(28)4)13-14-40-5)33-30(39)34-29-20(2)27(22-17-32-36(3)18-22)35-38(29)23-9-7-6-8-10-23;1-20-26(22-18-30-34(2)19-22)33-36(23-13-9-6-10-14-23)28(20)32-29(37)31-25-17-24(15-16-38-4)35(3)27(25)21-11-7-5-8-12-21;1-19-25(21-17-29-34(2)18-21)33-35(23-12-8-5-9-13-23)27(19)32-28(36)31-24-16-22(14-15-37-3)30-26(24)20-10-6-4-7-11-20/h6-12,15,17-18,24,26,28H,13-14,16H2,1-5H3,(H2,33,34,39);5-14,18-19,24-25,27H,15-17H2,1-4H3,(H2,31,32,37);4-13,17-18,22,24,26,30H,14-16H2,1-3H3,(H2,31,32,36)/t24-,26-,28+;24-,25-,27+;22-,24-,26+/m111/s1
InChIKeyGQSKGNLWRJYRBC-KWLFSOPISA-N
MW1558.93 g/mol
LogP13.76
Rot. Bonds24

About 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 158337155) has the molecular formula C87H104FN21O6 and a molecular weight of 1558.93 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID158337155
Molecular FormulaC87H104FN21O6
Molecular Weight1558.93 g/mol
Exact Mass1557.85
IUPAC Name1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(C)c(F)c2)N1C.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)N1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)N1C
InChIInChI=1S/C30H36FN7O2.C29H35N7O2.C28H33N7O2/c1-19-11-12-21(15-25(19)31)28-26(16-24(37(28)4)13-14-40-5)33-30(39)34-29-20(2)27(22-17-32-36(3)18-22)35-38(29)23-9-7-6-8-10-23;1-20-26(22-18-30-34(2)19-22)33-36(23-13-9-6-10-14-23)28(20)32-29(37)31-25-17-24(15-16-38-4)35(3)27(25)21-11-7-5-8-12-21;1-19-25(21-17-29-34(2)18-21)33-35(23-12-8-5-9-13-23)27(19)32-28(36)31-24-16-22(14-15-37-3)30-26(24)20-10-6-4-7-11-20/h6-12,15,17-18,24,26,28H,13-14,16H2,1-5H3,(H2,33,34,39);5-14,18-19,24-25,27H,15-17H2,1-4H3,(H2,31,32,37);4-13,17-18,22,24,26,30H,14-16H2,1-3H3,(H2,31,32,36)/t24-,26-,28+;24-,25-,27+;22-,24-,26+/m111/s1
InChIKeyGQSKGNLWRJYRBC-KWLFSOPISA-N
XLogP13.76
TPSA276.51 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001558.93
LogP ≤ 513.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

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1-[4-(3,4-Difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 123323613
1-[(3S,4R)-4-(4-fluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
CID 130275988
1-[(1R,2S,3S,4S)-7-benzyl-3-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355126
1-[(1R,2S,3S,4S)-3-(3,4-difluorophenyl)-7-(3-methoxypropyl)-7-azabicyclo[2.2.1]heptan-2-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355192
1-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355215
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyrazol-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355218
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(dimethylamino)-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
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CID 130355246
1-[(2S,3R)-2-(3,4-difluorophenyl)-1,5-bis(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
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methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate
CID 130355248

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 158337155) is 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(C)c(F)c2)N1C.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)N1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)N1C.
What is the InChIKey of 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is GQSKGNLWRJYRBC-KWLFSOPISA-N. The full InChI is InChI=1S/C30H36FN7O2.C29H35N7O2.C28H33N7O2/c1-19-11-12-21(15-25(19)31)28-26(16-24(37(28)4)13-14-40-5)33-30(39)34-29-20(2)27(22-17-32-36(3)18-22)35-38(29)23-9-7-6-8-10-23;1-20-26(22-18-30-34(2)19-22)33-36(23-13-9-6-10-14-23)28(20)32-29(37)31-25-17-24(15-16-38-4)35(3)27(25)21-11-7-5-8-12-21;1-19-25(21-17-29-34(2)18-21)33-35(23-12-8-5-9-13-23)27(19)32-28(36)31-24-16-22(14-15-37-3)30-26(24)20-10-6-4-7-11-20/h6-12,15,17-18,24,26,28H,13-14,16H2,1-5H3,(H2,33,34,39);5-14,18-19,24-25,27H,15-17H2,1-4H3,(H2,31,32,37);4-13,17-18,22,24,26,30H,14-16H2,1-3H3,(H2,31,32,36)/t24-,26-,28+;24-,25-,27+;22-,24-,26+/m111/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 1558.93 g/mol, XLogP of 13.76, 24 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 158337155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).