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

C28H34FN5O3 — CID 71040989

IUPAC1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C3CC(O)C3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C28H34FN5O3/c1-18-26(20-14-23(35)15-20)32-34(22-6-4-3-5-7-22)27(18)31-28(36)30-25-17-33(12-13-37-2)16-24(25)19-8-10-21(29)11-9-19/h3-11,20,23-25,35H,12-17H2,1-2H3,(H2,30,31,36)/t20?,23?,24-,25+/m0/s1
InChIKeySTLGGGFUYCPEJN-OCGTUMIYSA-N
MW507.61 g/mol
LogP3.79
Rot. Bonds8

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

1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 71040989) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea
PubChem CID71040989
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C3CC(O)C3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C28H34FN5O3/c1-18-26(20-14-23(35)15-20)32-34(22-6-4-3-5-7-22)27(18)31-28(36)30-25-17-33(12-13-37-2)16-24(25)19-8-10-21(29)11-9-19/h3-11,20,23-25,35H,12-17H2,1-2H3,(H2,30,31,36)/t20?,23?,24-,25+/m0/s1
InChIKeySTLGGGFUYCPEJN-OCGTUMIYSA-N
XLogP3.79
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10323022, Example 441
CID 71041443
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 456
CID 71014576
US10323022, Example 450
CID 71014603
US10323022, Example 583
CID 71015431
US10323022, Example 352
CID 71015458
US10323022, Example 349
CID 71015481
US10323022, Example 449
CID 71015492
US10323022, Example 116
CID 71015519
US10323022, Example 534
CID 71015552
US10323022, Example 167
CID 71015832

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea (CID 71040989) is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C3CC(O)C3)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-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The InChIKey is STLGGGFUYCPEJN-OCGTUMIYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-18-26(20-14-23(35)15-20)32-34(22-6-4-3-5-7-22)27(18)31-28(36)30-25-17-33(12-13-37-2)16-24(25)19-8-10-21(29)11-9-19/h3-11,20,23-25,35H,12-17H2,1-2H3,(H2,30,31,36)/t20?,23?,24-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 507.61 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 71040989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).