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

C27H26F5N7O3 — CID 71040996

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nc(C(F)(F)F)no3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H26F5N7O3/c1-15-22(24-35-25(37-42-24)27(30,31)32)36-39(17-6-4-3-5-7-17)23(15)34-26(40)33-21-14-38(10-11-41-2)13-18(21)16-8-9-19(28)20(29)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,33,34,40)/t18-,21+/m0/s1
InChIKeyYQOKZSXKOXBWHI-GHTZIAJQSA-N
MW591.54 g/mol
LogP4.76
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea (PubChem CID 71040996) has the molecular formula C27H26F5N7O3 and a molecular weight of 591.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea
PubChem CID71040996
Molecular FormulaC27H26F5N7O3
Molecular Weight591.54 g/mol
Exact Mass591.20
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nc(C(F)(F)F)no3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H26F5N7O3/c1-15-22(24-35-25(37-42-24)27(30,31)32)36-39(17-6-4-3-5-7-17)23(15)34-26(40)33-21-14-38(10-11-41-2)13-18(21)16-8-9-19(28)20(29)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,33,34,40)/t18-,21+/m0/s1
InChIKeyYQOKZSXKOXBWHI-GHTZIAJQSA-N
XLogP4.76
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea (CID 71040996) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-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-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nc(C(F)(F)F)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-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea?
The InChIKey is YQOKZSXKOXBWHI-GHTZIAJQSA-N. The full InChI is InChI=1S/C27H26F5N7O3/c1-15-22(24-35-25(37-42-24)27(30,31)32)36-39(17-6-4-3-5-7-17)23(15)34-26(40)33-21-14-38(10-11-41-2)13-18(21)16-8-9-19(28)20(29)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,33,34,40)/t18-,21+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea has a molecular weight of 591.54 g/mol, XLogP of 4.76, 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-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea is sourced from PubChem (CID 71040996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).