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

C28H36FN5O4 — CID 71041437

IUPAC1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCC[C@@H](O)COc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)cc2)c1C
InChIInChI=1S/C28H36FN5O4/c1-4-23(35)18-38-27-19(2)26(34(32-27)22-8-6-5-7-9-22)31-28(36)30-25-17-33(14-15-37-3)16-24(25)20-10-12-21(29)13-11-20/h5-13,23-25,35H,4,14-18H2,1-3H3,(H2,30,31,36)/t23-,24+,25-/m1/s1
InChIKeyISAXRXAKWDMSNJ-DSNGMDLFSA-N
MW525.63 g/mol
LogP3.71
Rot. Bonds11

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

1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 71041437) has the molecular formula C28H36FN5O4 and a molecular weight of 525.63 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID71041437
Molecular FormulaC28H36FN5O4
Molecular Weight525.63 g/mol
Exact Mass525.28
IUPAC Name1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCC[C@@H](O)COc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)cc2)c1C
InChIInChI=1S/C28H36FN5O4/c1-4-23(35)18-38-27-19(2)26(34(32-27)22-8-6-5-7-9-22)31-28(36)30-25-17-33(14-15-37-3)16-24(25)20-10-12-21(29)13-11-20/h5-13,23-25,35H,4,14-18H2,1-3H3,(H2,30,31,36)/t23-,24+,25-/m1/s1
InChIKeyISAXRXAKWDMSNJ-DSNGMDLFSA-N
XLogP3.71
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 71041437) is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is CC[C@@H](O)COc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)cc2)c1C.
What is the InChIKey of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is ISAXRXAKWDMSNJ-DSNGMDLFSA-N. The full InChI is InChI=1S/C28H36FN5O4/c1-4-23(35)18-38-27-19(2)26(34(32-27)22-8-6-5-7-9-22)31-28(36)30-25-17-33(14-15-37-3)16-24(25)20-10-12-21(29)13-11-20/h5-13,23-25,35H,4,14-18H2,1-3H3,(H2,30,31,36)/t23-,24+,25-/m1/s1.
What are the key properties of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 525.63 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-[3-[(2R)-2-hydroxybutoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).