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

C22H25F2N7O2 — CID 71041220

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3cnccn3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H25F2N7O2/c1-30-21(10-18(29-30)19-11-25-5-6-26-19)28-22(32)27-20-13-31(7-8-33-2)12-15(20)14-3-4-16(23)17(24)9-14/h3-6,9-11,15,20H,7-8,12-13H2,1-2H3,(H2,27,28,32)/t15-,20+/m0/s1
InChIKeyIROVGHRFGUDYSP-MGPUTAFESA-N
MW457.49 g/mol
LogP2.39
Rot. Bonds7

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)urea (PubChem CID 71041220) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)urea
PubChem CID71041220
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3cnccn3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H25F2N7O2/c1-30-21(10-18(29-30)19-11-25-5-6-26-19)28-22(32)27-20-13-31(7-8-33-2)12-15(20)14-3-4-16(23)17(24)9-14/h3-6,9-11,15,20H,7-8,12-13H2,1-2H3,(H2,27,28,32)/t15-,20+/m0/s1
InChIKeyIROVGHRFGUDYSP-MGPUTAFESA-N
XLogP2.39
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyrazin-2-ylpyrazol-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-(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)urea (CID 71041220) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyrazin-2-ylpyrazol-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-pyrazin-2-ylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3cnccn3)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-pyrazin-2-ylpyrazol-5-yl)urea?
The InChIKey is IROVGHRFGUDYSP-MGPUTAFESA-N. The full InChI is InChI=1S/C22H25F2N7O2/c1-30-21(10-18(29-30)19-11-25-5-6-26-19)28-22(32)27-20-13-31(7-8-33-2)12-15(20)14-3-4-16(23)17(24)9-14/h3-6,9-11,15,20H,7-8,12-13H2,1-2H3,(H2,27,28,32)/t15-,20+/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-pyrazin-2-ylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyrazin-2-ylpyrazol-5-yl)urea has a molecular weight of 457.49 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyrazin-2-ylpyrazol-5-yl)urea is sourced from PubChem (CID 71041220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).