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

C29H33F2N7O4 — CID 71041462

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nn(C(C)C)c(=O)o3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H33F2N7O4/c1-17(2)37-29(40)42-27(35-37)25-18(3)26(38(34-25)20-8-6-5-7-9-20)33-28(39)32-24-16-36(12-13-41-4)15-21(24)19-10-11-22(30)23(31)14-19/h5-11,14,17,21,24H,12-13,15-16H2,1-4H3,(H2,32,33,39)/t21-,24+/m0/s1
InChIKeyHLDANPJGMYJJRK-XUZZJYLKSA-N
MW581.62 g/mol
LogP4.09
Rot. Bonds9

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041462) has the molecular formula C29H33F2N7O4 and a molecular weight of 581.62 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID71041462
Molecular FormulaC29H33F2N7O4
Molecular Weight581.62 g/mol
Exact Mass581.26
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nn(C(C)C)c(=O)o3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H33F2N7O4/c1-17(2)37-29(40)42-27(35-37)25-18(3)26(38(34-25)20-8-6-5-7-9-20)33-28(39)32-24-16-36(12-13-41-4)15-21(24)19-10-11-22(30)23(31)14-19/h5-11,14,17,21,24H,12-13,15-16H2,1-4H3,(H2,32,33,39)/t21-,24+/m0/s1
InChIKeyHLDANPJGMYJJRK-XUZZJYLKSA-N
XLogP4.09
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea (CID 71041462) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nn(C(C)C)c(=O)o3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is HLDANPJGMYJJRK-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H33F2N7O4/c1-17(2)37-29(40)42-27(35-37)25-18(3)26(38(34-25)20-8-6-5-7-9-20)33-28(39)32-24-16-36(12-13-41-4)15-21(24)19-10-11-22(30)23(31)14-19/h5-11,14,17,21,24H,12-13,15-16H2,1-4H3,(H2,32,33,39)/t21-,24+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 581.62 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).