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

C27H29F2N7O3 — CID 71041113

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nc(C)no3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H29F2N7O3/c1-16-24(26-30-17(2)34-39-26)33-36(19-7-5-4-6-8-19)25(16)32-27(37)31-23-15-35(11-12-38-3)14-20(23)18-9-10-21(28)22(29)13-18/h4-10,13,20,23H,11-12,14-15H2,1-3H3,(H2,31,32,37)/t20-,23+/m0/s1
InChIKeyDRUIUNIWZALURI-NZQKXSOJSA-N
MW537.57 g/mol
LogP4.05
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041113) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID71041113
Molecular FormulaC27H29F2N7O3
Molecular Weight537.57 g/mol
Exact Mass537.23
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nc(C)no3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H29F2N7O3/c1-16-24(26-30-17(2)34-39-26)33-36(19-7-5-4-6-8-19)25(16)32-27(37)31-23-15-35(11-12-38-3)14-20(23)18-9-10-21(28)22(29)13-18/h4-10,13,20,23H,11-12,14-15H2,1-3H3,(H2,31,32,37)/t20-,23+/m0/s1
InChIKeyDRUIUNIWZALURI-NZQKXSOJSA-N
XLogP4.05
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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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-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]urea (CID 71041113) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nc(C)no3)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-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is DRUIUNIWZALURI-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-16-24(26-30-17(2)34-39-26)33-36(19-7-5-4-6-8-19)25(16)32-27(37)31-23-15-35(11-12-38-3)14-20(23)18-9-10-21(28)22(29)13-18/h4-10,13,20,23H,11-12,14-15H2,1-3H3,(H2,31,32,37)/t20-,23+/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-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 537.57 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).