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

C25H29F2N5O2 — CID 118128502

IUPAC1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C25H29F2N5O2/c1-16-17(2)30-32(21-7-5-4-6-8-21)24(16)29-25(33)28-23-15-31(9-10-34-3)14-22(23)18-11-19(26)13-20(27)12-18/h4-8,11-13,22-23H,9-10,14-15H2,1-3H3,(H2,28,29,33)/t22-,23+/m0/s1
InChIKeyMXCYNTIIFKUFLS-XZOQPEGZSA-N
MW469.54 g/mol
LogP4.00
Rot. Bonds7

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

1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea (PubChem CID 118128502) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
PubChem CID118128502
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C25H29F2N5O2/c1-16-17(2)30-32(21-7-5-4-6-8-21)24(16)29-25(33)28-23-15-31(9-10-34-3)14-22(23)18-11-19(26)13-20(27)12-18/h4-8,11-13,22-23H,9-10,14-15H2,1-3H3,(H2,28,29,33)/t22-,23+/m0/s1
InChIKeyMXCYNTIIFKUFLS-XZOQPEGZSA-N
XLogP4.00
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-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-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea (CID 118128502) is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
The InChIKey is MXCYNTIIFKUFLS-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-16-17(2)30-32(21-7-5-4-6-8-21)24(16)29-25(33)28-23-15-31(9-10-34-3)14-22(23)18-11-19(26)13-20(27)12-18/h4-8,11-13,22-23H,9-10,14-15H2,1-3H3,(H2,28,29,33)/t22-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea has a molecular weight of 469.54 g/mol, XLogP of 4.00, 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-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea is sourced from PubChem (CID 118128502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).