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

C24H27F2N5O2 — CID 71015398

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cn(-c3ccccc3)nc2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H27F2N5O2/c1-16-22(15-31(29-16)18-6-4-3-5-7-18)27-24(32)28-23-14-30(10-11-33-2)13-19(23)17-8-9-20(25)21(26)12-17/h3-9,12,15,19,23H,10-11,13-14H2,1-2H3,(H2,27,28,32)/t19-,23+/m0/s1
InChIKeyGSEZCGFVAAGYES-WMZHIEFXSA-N
MW455.51 g/mol
LogP3.69
Rot. Bonds7

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea (PubChem CID 71015398) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea
PubChem CID71015398
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cn(-c3ccccc3)nc2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H27F2N5O2/c1-16-22(15-31(29-16)18-6-4-3-5-7-18)27-24(32)28-23-14-30(10-11-33-2)13-19(23)17-8-9-20(25)21(26)12-17/h3-9,12,15,19,23H,10-11,13-14H2,1-2H3,(H2,27,28,32)/t19-,23+/m0/s1
InChIKeyGSEZCGFVAAGYES-WMZHIEFXSA-N
XLogP3.69
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-di(pyrazol-1-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea
CID 44455683
1-[3,5-di(pyrazol-1-yl)phenyl]-3-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea
CID 44455846
Pyrrolidinyl urea derivative 3
CID 71040977
Pyrrolidinyl urea derivative 5
CID 71041284
US10323022, Example 441
CID 71041443
US10323022, Example 511
CID 71041449
Pyrrolidinyl urea derivative 11
CID 118128775
1-[3,5-di(pyrazol-1-yl)phenyl]-3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 44455847
US10323022, Example 445
CID 118148480
(6S)-6-methyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483826
6-cyclopropyl-3-(2-oxo-4-phenylimidazolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151259440
3-[2-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
CID 16188420

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea (CID 71015398) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cn(-c3ccccc3)nc2C)[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-(3-methyl-1-phenylpyrazol-4-yl)urea?
The InChIKey is GSEZCGFVAAGYES-WMZHIEFXSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-16-22(15-31(29-16)18-6-4-3-5-7-18)27-24(32)28-23-14-30(10-11-33-2)13-19(23)17-8-9-20(25)21(26)12-17/h3-9,12,15,19,23H,10-11,13-14H2,1-2H3,(H2,27,28,32)/t19-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-methyl-1-phenylpyrazol-4-yl)urea has a molecular weight of 455.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3-methyl-1-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 71015398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).