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

C28H29BrF2N6O3 — CID 123317488

IUPAC1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(Br)c(-c3c(C)noc3C)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H29BrF2N6O3/c1-16-24(17(2)40-35-16)26-25(29)27(37(34-26)19-7-5-4-6-8-19)33-28(38)32-23-15-36(11-12-39-3)14-20(23)18-9-10-21(30)22(31)13-18/h4-10,13,20,23H,11-12,14-15H2,1-3H3,(H2,32,33,38)
InChIKeyAEVXCRNCIKBSPE-UHFFFAOYSA-N
MW615.48 g/mol
LogP5.42
Rot. Bonds8

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

1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 123317488) has the molecular formula C28H29BrF2N6O3 and a molecular weight of 615.48 g/mol. Its IUPAC name is 1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID123317488
Molecular FormulaC28H29BrF2N6O3
Molecular Weight615.48 g/mol
Exact Mass614.15
IUPAC Name1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(Br)c(-c3c(C)noc3C)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H29BrF2N6O3/c1-16-24(17(2)40-35-16)26-25(29)27(37(34-26)19-7-5-4-6-8-19)33-28(38)32-23-15-36(11-12-39-3)14-20(23)18-9-10-21(30)22(31)13-18/h4-10,13,20,23H,11-12,14-15H2,1-3H3,(H2,32,33,38)
InChIKeyAEVXCRNCIKBSPE-UHFFFAOYSA-N
XLogP5.42
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.48
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea with MolForge

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Related Compounds

US10323022, Example 571
CID 118128523
US10323022, Example 577
CID 124136296
1-[5-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-phenylpyrazol-4-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 118148486
1-[4-Chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 124017471
N-(1,3-diphenylpyrazol-5-yl)-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]acetamide
CID 56101459
N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide
CID 74242348
(2S)-2-(3-methyl-1,2-oxazol-5-yl)-N-(1-phenyl-3-propan-2-ylpyrazol-5-yl)pyrrolidine-1-carboxamide
CID 97928741
(2R)-2-(3-methyl-1,2-oxazol-5-yl)-N-(1-phenyl-3-propan-2-ylpyrazol-5-yl)pyrrolidine-1-carboxamide
CID 97928742

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 123317488) is 1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1CC(NC(=O)Nc2c(Br)c(-c3c(C)noc3C)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is AEVXCRNCIKBSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrF2N6O3/c1-16-24(17(2)40-35-16)26-25(29)27(37(34-26)19-7-5-4-6-8-19)33-28(38)32-23-15-36(11-12-39-3)14-20(23)18-9-10-21(30)22(31)13-18/h4-10,13,20,23H,11-12,14-15H2,1-3H3,(H2,32,33,38).
What are the key properties of 1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 615.48 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 123317488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).