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

C25H30F2N6O3 — CID 89215636

IUPAC1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@H](NC(=O)Nc2c(C)c(OCCF)nn2-c2ccccc2)[C@@H](c2cncc(F)c2)C1
InChIInChI=1S/C25H30F2N6O3/c1-17-23(33(20-6-4-3-5-7-20)31-24(17)36-10-8-26)30-25(34)29-22-16-32(9-11-35-2)15-21(22)18-12-19(27)14-28-13-18/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3,(H2,29,30,34)/t21-,22+/m1/s1
InChIKeyCLIPACDCCALCOT-YADHBBJMSA-N
MW500.55 g/mol
LogP3.30
Rot. Bonds10

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

1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 89215636) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID89215636
Molecular FormulaC25H30F2N6O3
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@H](NC(=O)Nc2c(C)c(OCCF)nn2-c2ccccc2)[C@@H](c2cncc(F)c2)C1
InChIInChI=1S/C25H30F2N6O3/c1-17-23(33(20-6-4-3-5-7-20)31-24(17)36-10-8-26)30-25(34)29-22-16-32(9-11-35-2)15-21(22)18-12-19(27)14-28-13-18/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3,(H2,29,30,34)/t21-,22+/m1/s1
InChIKeyCLIPACDCCALCOT-YADHBBJMSA-N
XLogP3.30
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-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-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 89215636) is 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@H](NC(=O)Nc2c(C)c(OCCF)nn2-c2ccccc2)[C@@H](c2cncc(F)c2)C1.
What is the InChIKey of 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is CLIPACDCCALCOT-YADHBBJMSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-17-23(33(20-6-4-3-5-7-20)31-24(17)36-10-8-26)30-25(34)29-22-16-32(9-11-35-2)15-21(22)18-12-19(27)14-28-13-18/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3,(H2,29,30,34)/t21-,22+/m1/s1.
What are the key properties of 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 500.55 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 89215636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).