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

C25H26F2N6O2 — CID 71015481

IUPAC1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C#N)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H26F2N6O2/c1-16-22(13-28)31-33(18-6-4-3-5-7-18)24(16)30-25(34)29-23-15-32(10-11-35-2)14-19(23)17-8-9-20(26)21(27)12-17/h3-9,12,19,23H,10-11,14-15H2,1-2H3,(H2,29,30,34)/t19-,23+/m0/s1
InChIKeyZALLWWVNBOHKAB-WMZHIEFXSA-N
MW480.52 g/mol
LogP3.57
Rot. Bonds7

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

1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71015481) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71015481
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C#N)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H26F2N6O2/c1-16-22(13-28)31-33(18-6-4-3-5-7-18)24(16)30-25(34)29-23-15-32(10-11-35-2)14-19(23)17-8-9-20(26)21(27)12-17/h3-9,12,19,23H,10-11,14-15H2,1-2H3,(H2,29,30,34)/t19-,23+/m0/s1
InChIKeyZALLWWVNBOHKAB-WMZHIEFXSA-N
XLogP3.57
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71015481) is 1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C#N)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is ZALLWWVNBOHKAB-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-16-22(13-28)31-33(18-6-4-3-5-7-18)24(16)30-25(34)29-23-15-32(10-11-35-2)14-19(23)17-8-9-20(26)21(27)12-17/h3-9,12,19,23H,10-11,14-15H2,1-2H3,(H2,29,30,34)/t19-,23+/m0/s1.
What are the key properties of 1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 480.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71015481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).