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

C27H29F2N7O4 — CID 71041006

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nn(C)c(=O)o3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H29F2N7O4/c1-16-23(25-33-34(2)27(38)40-25)32-36(18-7-5-4-6-8-18)24(16)31-26(37)30-22-15-35(11-12-39-3)14-19(22)17-9-10-20(28)21(29)13-17/h4-10,13,19,22H,11-12,14-15H2,1-3H3,(H2,30,31,37)/t19-,22+/m0/s1
InChIKeyLCDFTWYBYWWUIG-SIKLNZKXSA-N
MW553.57 g/mol
LogP3.05
Rot. Bonds8

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(4-methyl-5-oxo-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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041006) has the molecular formula C27H29F2N7O4 and a molecular weight of 553.57 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(4-methyl-5-oxo-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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID71041006
Molecular FormulaC27H29F2N7O4
Molecular Weight553.57 g/mol
Exact Mass553.22
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nn(C)c(=O)o3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H29F2N7O4/c1-16-23(25-33-34(2)27(38)40-25)32-36(18-7-5-4-6-8-18)24(16)31-26(37)30-22-15-35(11-12-39-3)14-19(22)17-9-10-20(28)21(29)13-17/h4-10,13,19,22H,11-12,14-15H2,1-3H3,(H2,30,31,37)/t19-,22+/m0/s1
InChIKeyLCDFTWYBYWWUIG-SIKLNZKXSA-N
XLogP3.05
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.57
LogP ≤ 53.05
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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

1-[(3s,4r)-4-[3,4-Bis(Fluoranyl)phenyl]-1-(2-Methoxyethyl)pyrrolidin-3-Yl]-3-(5-Ethoxy-4-Methyl-2-Phenyl-Pyrazol-3-Yl)urea
CID 118128728
benzyl 1-(3-(((S)-2-aminopropanamido)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ylcarbamate
CID 44578542
US10640495, Example I-31
CID 135226209
1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 155516229
US10323022, Example 259
CID 71014448
US10323022, Example 468
CID 71014532
US10323022, Example 553
CID 71014561
US10323022, Example 456
CID 71014576
US10323022, Example 450
CID 71014603
US10323022, Example 121
CID 71015396
US10323022, Example 583
CID 71015431
US10323022, Example 352
CID 71015458

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-(4-methyl-5-oxo-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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea (CID 71041006) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(4-methyl-5-oxo-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-(4-methyl-5-oxo-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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nn(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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is LCDFTWYBYWWUIG-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H29F2N7O4/c1-16-23(25-33-34(2)27(38)40-25)32-36(18-7-5-4-6-8-18)24(16)31-26(37)30-22-15-35(11-12-39-3)14-19(22)17-9-10-20(28)21(29)13-17/h4-10,13,19,22H,11-12,14-15H2,1-3H3,(H2,30,31,37)/t19-,22+/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-(4-methyl-5-oxo-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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 553.57 g/mol, XLogP of 3.05, 8 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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).