1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea

C28H30FN7O3 — CID 71041567

IUPAC1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(Oc3cnccn3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C28H30FN7O3/c1-19-26(36(22-6-4-3-5-7-22)34-27(19)39-25-16-30-12-13-31-25)33-28(37)32-24-18-35(14-15-38-2)17-23(24)20-8-10-21(29)11-9-20/h3-13,16,23-24H,14-15,17-18H2,1-2H3,(H2,32,33,37)/t23-,24+/m0/s1
InChIKeyRXZPOUHFNGSDCR-BJKOFHAPSA-N
MW531.59 g/mol
LogP4.14
Rot. Bonds9

About 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea

1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea (PubChem CID 71041567) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea
PubChem CID71041567
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC Name1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(Oc3cnccn3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C28H30FN7O3/c1-19-26(36(22-6-4-3-5-7-22)34-27(19)39-25-16-30-12-13-31-25)33-28(37)32-24-18-35(14-15-38-2)17-23(24)20-8-10-21(29)11-9-20/h3-13,16,23-24H,14-15,17-18H2,1-2H3,(H2,32,33,37)/t23-,24+/m0/s1
InChIKeyRXZPOUHFNGSDCR-BJKOFHAPSA-N
XLogP4.14
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041078
1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 118128729
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71470654
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118129064
1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71015382
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 118128502
1-[4-chloro-3-(2-hydroxypropoxy)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 118128451
3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid
CID 134197614
1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 123935806
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(hydroxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
CID 71041069
1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 148775096
1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 123368487

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea (CID 71041567) is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(Oc3cnccn3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea?
The InChIKey is RXZPOUHFNGSDCR-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-19-26(36(22-6-4-3-5-7-22)34-27(19)39-25-16-30-12-13-31-25)33-28(37)32-24-18-35(14-15-38-2)17-23(24)20-8-10-21(29)11-9-20/h3-13,16,23-24H,14-15,17-18H2,1-2H3,(H2,32,33,37)/t23-,24+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea?
1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea has a molecular weight of 531.59 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea is sourced from PubChem (CID 71041567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).