1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea

C33H46F3N5O4Si — CID 71015489

IUPAC1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](C)O[Si](C)(C)C(C)(C)C)nn2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C33H46F3N5O4Si/c1-21(45-46(7,8)33(3,4)5)20-44-31-22(2)30(41(39-31)24-12-10-9-11-13-24)38-32(42)37-28-19-40(14-15-43-6)18-25(28)23-16-26(34)29(36)27(35)17-23/h9-13,16-17,21,25,28H,14-15,18-20H2,1-8H3,(H2,37,38,42)/t21-,25-,28+/m0/s1
InChIKeyKDKFGZZOJSWFMP-HPKXWHFBSA-N
MW661.84 g/mol
LogP6.62
Rot. Bonds12

About 1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea

1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea (PubChem CID 71015489) has the molecular formula C33H46F3N5O4Si and a molecular weight of 661.84 g/mol. Its IUPAC name is 1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea
PubChem CID71015489
Molecular FormulaC33H46F3N5O4Si
Molecular Weight661.84 g/mol
Exact Mass661.33
IUPAC Name1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](C)O[Si](C)(C)C(C)(C)C)nn2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C33H46F3N5O4Si/c1-21(45-46(7,8)33(3,4)5)20-44-31-22(2)30(41(39-31)24-12-10-9-11-13-24)38-32(42)37-28-19-40(14-15-43-6)18-25(28)23-16-26(34)29(36)27(35)17-23/h9-13,16-17,21,25,28H,14-15,18-20H2,1-8H3,(H2,37,38,42)/t21-,25-,28+/m0/s1
InChIKeyKDKFGZZOJSWFMP-HPKXWHFBSA-N
XLogP6.62
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea (CID 71015489) is 1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](C)O[Si](C)(C)C(C)(C)C)nn2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The InChIKey is KDKFGZZOJSWFMP-HPKXWHFBSA-N. The full InChI is InChI=1S/C33H46F3N5O4Si/c1-21(45-46(7,8)33(3,4)5)20-44-31-22(2)30(41(39-31)24-12-10-9-11-13-24)38-32(42)37-28-19-40(14-15-43-6)18-25(28)23-16-26(34)29(36)27(35)17-23/h9-13,16-17,21,25,28H,14-15,18-20H2,1-8H3,(H2,37,38,42)/t21-,25-,28+/m0/s1.
What are the key properties of 1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea has a molecular weight of 661.84 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71015489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).