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

C24H26F3N5O2 — CID 71041237

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3cccc(F)c3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F3N5O2/c1-31-23(12-21(30-31)16-4-3-5-17(25)10-16)29-24(33)28-22-14-32(8-9-34-2)13-18(22)15-6-7-19(26)20(27)11-15/h3-7,10-12,18,22H,8-9,13-14H2,1-2H3,(H2,28,29,33)/t18-,22+/m0/s1
InChIKeyKGAKVAIYSCRCLS-PGRDOPGGSA-N
MW473.50 g/mol
LogP3.74
Rot. Bonds7

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea (PubChem CID 71041237) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea
PubChem CID71041237
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3cccc(F)c3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F3N5O2/c1-31-23(12-21(30-31)16-4-3-5-17(25)10-16)29-24(33)28-22-14-32(8-9-34-2)13-18(22)15-6-7-19(26)20(27)11-15/h3-7,10-12,18,22H,8-9,13-14H2,1-2H3,(H2,28,29,33)/t18-,22+/m0/s1
InChIKeyKGAKVAIYSCRCLS-PGRDOPGGSA-N
XLogP3.74
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.74
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-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea (CID 71041237) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3cccc(F)c3)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-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea?
The InChIKey is KGAKVAIYSCRCLS-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-31-23(12-21(30-31)16-4-3-5-17(25)10-16)29-24(33)28-22-14-32(8-9-34-2)13-18(22)15-6-7-19(26)20(27)11-15/h3-7,10-12,18,22H,8-9,13-14H2,1-2H3,(H2,28,29,33)/t18-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea has a molecular weight of 473.50 g/mol, XLogP of 3.74, 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-(3-fluorophenyl)-1-methylpyrazol-5-yl]urea is sourced from PubChem (CID 71041237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).