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

C26H29F4N5O3 — CID 71041418

IUPAC1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C(F)(F)CO)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H29F4N5O3/c1-16-23(26(29,30)15-36)33-35(18-6-4-3-5-7-18)24(16)32-25(37)31-22-14-34(10-11-38-2)13-19(22)17-8-9-20(27)21(28)12-17/h3-9,12,19,22,36H,10-11,13-15H2,1-2H3,(H2,31,32,37)/t19-,22+/m0/s1
InChIKeyGYKCUFRYTFLENX-SIKLNZKXSA-N
MW535.54 g/mol
LogP3.78
Rot. Bonds9

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

1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041418) has the molecular formula C26H29F4N5O3 and a molecular weight of 535.54 g/mol. Its IUPAC name is 1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041418
Molecular FormulaC26H29F4N5O3
Molecular Weight535.54 g/mol
Exact Mass535.22
IUPAC Name1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C(F)(F)CO)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H29F4N5O3/c1-16-23(26(29,30)15-36)33-35(18-6-4-3-5-7-18)24(16)32-25(37)31-22-14-34(10-11-38-2)13-19(22)17-8-9-20(27)21(28)12-17/h3-9,12,19,22,36H,10-11,13-15H2,1-2H3,(H2,31,32,37)/t19-,22+/m0/s1
InChIKeyGYKCUFRYTFLENX-SIKLNZKXSA-N
XLogP3.78
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041418) is 1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-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(F)(F)CO)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is GYKCUFRYTFLENX-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H29F4N5O3/c1-16-23(26(29,30)15-36)33-35(18-6-4-3-5-7-18)24(16)32-25(37)31-22-14-34(10-11-38-2)13-19(22)17-8-9-20(27)21(28)12-17/h3-9,12,19,22,36H,10-11,13-15H2,1-2H3,(H2,31,32,37)/t19-,22+/m0/s1.
What are the key properties of 1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 535.54 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoro-2-hydroxyethyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).