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

C24H26F3N5O2 — CID 71015832

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(F)c(C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F3N5O2/c1-15-22(27)23(32(30-15)17-6-4-3-5-7-17)29-24(33)28-21-14-31(10-11-34-2)13-18(21)16-8-9-19(25)20(26)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,29,33)/t18-,21+/m0/s1
InChIKeyZFOKUSAXGFVQQM-GHTZIAJQSA-N
MW473.50 g/mol
LogP3.83
Rot. Bonds7

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 71015832) 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-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea
PubChem CID71015832
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-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(F)c(C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F3N5O2/c1-15-22(27)23(32(30-15)17-6-4-3-5-7-17)29-24(33)28-21-14-31(10-11-34-2)13-18(21)16-8-9-19(25)20(26)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,29,33)/t18-,21+/m0/s1
InChIKeyZFOKUSAXGFVQQM-GHTZIAJQSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea (CID 71015832) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c(F)c(C)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-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is ZFOKUSAXGFVQQM-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-15-22(27)23(32(30-15)17-6-4-3-5-7-17)29-24(33)28-21-14-31(10-11-34-2)13-18(21)16-8-9-19(25)20(26)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,29,33)/t18-,21+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 473.50 g/mol, XLogP of 3.83, 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-(4-fluoro-3-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 71015832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).