1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea

C28H32F5N5O4 — CID 71015882

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOC[C@H](N1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](C)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1)C(F)(F)F
InChIInChI=1S/C28H32F5N5O4/c1-16(39)14-42-26-17(2)25(38(36-26)19-7-5-4-6-8-19)35-27(40)34-23-13-37(24(15-41-3)28(31,32)33)12-20(23)18-9-10-21(29)22(30)11-18/h4-11,16,20,23-24,39H,12-15H2,1-3H3,(H2,34,35,40)/t16-,20-,23+,24-/m0/s1
InChIKeyOQRMYERKNPJCQZ-FOEAQLGISA-N
MW597.59 g/mol
LogP4.39
Rot. Bonds10

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 71015882) has the molecular formula C28H32F5N5O4 and a molecular weight of 597.59 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID71015882
Molecular FormulaC28H32F5N5O4
Molecular Weight597.59 g/mol
Exact Mass597.24
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOC[C@H](N1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](C)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1)C(F)(F)F
InChIInChI=1S/C28H32F5N5O4/c1-16(39)14-42-26-17(2)25(38(36-26)19-7-5-4-6-8-19)35-27(40)34-23-13-37(24(15-41-3)28(31,32)33)12-20(23)18-9-10-21(29)22(30)11-18/h4-11,16,20,23-24,39H,12-15H2,1-3H3,(H2,34,35,40)/t16-,20-,23+,24-/m0/s1
InChIKeyOQRMYERKNPJCQZ-FOEAQLGISA-N
XLogP4.39
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.59
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 71015882) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is COC[C@H](N1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](C)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1)C(F)(F)F.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is OQRMYERKNPJCQZ-FOEAQLGISA-N. The full InChI is InChI=1S/C28H32F5N5O4/c1-16(39)14-42-26-17(2)25(38(36-26)19-7-5-4-6-8-19)35-27(40)34-23-13-37(24(15-41-3)28(31,32)33)12-20(23)18-9-10-21(29)22(30)11-18/h4-11,16,20,23-24,39H,12-15H2,1-3H3,(H2,34,35,40)/t16-,20-,23+,24-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 597.59 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71015882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).