1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea

C27H33F2N5O3 — CID 71041257

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C[C@H](C)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H33F2N5O3/c1-17(35)13-24-18(2)26(34(32-24)20-7-5-4-6-8-20)31-27(36)30-25-16-33(11-12-37-3)15-21(25)19-9-10-22(28)23(29)14-19/h4-10,14,17,21,25,35H,11-13,15-16H2,1-3H3,(H2,30,31,36)/t17-,21-,25+/m0/s1
InChIKeyVARMMLJOPZXPHH-SBJAYZTMSA-N
MW513.59 g/mol
LogP3.62
Rot. Bonds9

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 71041257) has the molecular formula C27H33F2N5O3 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea
PubChem CID71041257
Molecular FormulaC27H33F2N5O3
Molecular Weight513.59 g/mol
Exact Mass513.26
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C[C@H](C)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H33F2N5O3/c1-17(35)13-24-18(2)26(34(32-24)20-7-5-4-6-8-20)31-27(36)30-25-16-33(11-12-37-3)15-21(25)19-9-10-22(28)23(29)14-19/h4-10,14,17,21,25,35H,11-13,15-16H2,1-3H3,(H2,30,31,36)/t17-,21-,25+/m0/s1
InChIKeyVARMMLJOPZXPHH-SBJAYZTMSA-N
XLogP3.62
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea (CID 71041257) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C[C@H](C)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea?
The InChIKey is VARMMLJOPZXPHH-SBJAYZTMSA-N. The full InChI is InChI=1S/C27H33F2N5O3/c1-17(35)13-24-18(2)26(34(32-24)20-7-5-4-6-8-20)31-27(36)30-25-16-33(11-12-37-3)15-21(25)19-9-10-22(28)23(29)14-19/h4-10,14,17,21,25,35H,11-13,15-16H2,1-3H3,(H2,30,31,36)/t17-,21-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 513.59 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[(2S)-2-hydroxypropyl]-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 71041257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).