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

C25H30F2N6O3 — CID 89215635

IUPAC1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-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+/m0/s1
InChIKeyCLIPACDCCALCOT-FCHUYYIVSA-N
MW500.55 g/mol
LogP3.30
Rot. Bonds10

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

1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 89215635) 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-[(3S,4R)-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-[(3S,4R)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID89215635
Molecular FormulaC25H30F2N6O3
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-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+/m0/s1
InChIKeyCLIPACDCCALCOT-FCHUYYIVSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-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-[(3S,4R)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 89215635) is 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-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-[(3S,4R)-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-[(3S,4R)-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-[(3S,4R)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is CLIPACDCCALCOT-FCHUYYIVSA-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+/m0/s1.
What are the key properties of 1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-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-[(3S,4R)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 89215635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).