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

C24H27F2N5O2 — CID 71041072

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H27F2N5O2/c1-30-23(13-21(29-30)16-6-4-3-5-7-16)28-24(32)27-22-15-31(10-11-33-2)14-18(22)17-8-9-19(25)20(26)12-17/h3-9,12-13,18,22H,10-11,14-15H2,1-2H3,(H2,27,28,32)/t18-,22+/m0/s1
InChIKeyXRFLIOJAWOHHFW-PGRDOPGGSA-N
MW455.51 g/mol
LogP3.60
Rot. Bonds7

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea (PubChem CID 71041072) 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-(1-methyl-3-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea
PubChem CID71041072
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-(1-methyl-3-phenylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H27F2N5O2/c1-30-23(13-21(29-30)16-6-4-3-5-7-16)28-24(32)27-22-15-31(10-11-33-2)14-18(22)17-8-9-19(25)20(26)12-17/h3-9,12-13,18,22H,10-11,14-15H2,1-2H3,(H2,27,28,32)/t18-,22+/m0/s1
InChIKeyXRFLIOJAWOHHFW-PGRDOPGGSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3s,4r)-4-[3,4-Bis(Fluoranyl)phenyl]-1-(2-Methoxyethyl)pyrrolidin-3-Yl]-3-(5-Ethoxy-4-Methyl-2-Phenyl-Pyrazol-3-Yl)urea
CID 118128728
Pyrrolidinyl urea derivative 3
CID 71040977
Pyrrolidinyl urea derivative 4
CID 71041118
Pyrrolidinyl urea derivative 5
CID 71041284
US10323022, Example 441
CID 71041443
US10323022, Example 511
CID 71041449
US10323022, Example 194
CID 118128612
Pyrrolidinyl urea derivative 11
CID 118128775
N-(2-fluorophenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815489
1-(2-Benzyl-5-methylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea
CID 48750778
US10323022, Example 445
CID 118148480
N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(2-oxooxazolidin-3-yl)acetamide
CID 49862493

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea (CID 71041072) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3)nn2C)[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-(1-methyl-3-phenylpyrazol-5-yl)urea?
The InChIKey is XRFLIOJAWOHHFW-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-30-23(13-21(29-30)16-6-4-3-5-7-16)28-24(32)27-22-15-31(10-11-33-2)14-18(22)17-8-9-19(25)20(26)12-17/h3-9,12-13,18,22H,10-11,14-15H2,1-2H3,(H2,27,28,32)/t18-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea has a molecular weight of 455.51 g/mol, XLogP of 3.60, 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-(1-methyl-3-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 71041072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).