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

C29H32FN7O2 — CID 155512717

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C)n3)nn2-c2ccccc2)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C29H32FN7O2/c1-19-27(25-12-13-31-20(2)32-25)35-37(23-10-5-4-6-11-23)28(19)34-29(38)33-26-18-36(14-15-39-3)17-24(26)21-8-7-9-22(30)16-21/h4-13,16,24,26H,14-15,17-18H2,1-3H3,(H2,33,34,38)/t24-,26+/m0/s1
InChIKeyPOZSXOCQXCICFY-AZGAKELHSA-N
MW529.62 g/mol
LogP4.32
Rot. Bonds8

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

1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 155512717) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID155512717
Molecular FormulaC29H32FN7O2
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC Name1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C)n3)nn2-c2ccccc2)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C29H32FN7O2/c1-19-27(25-12-13-31-20(2)32-25)35-37(23-10-5-4-6-11-23)28(19)34-29(38)33-26-18-36(14-15-39-3)17-24(26)21-8-7-9-22(30)16-21/h4-13,16,24,26H,14-15,17-18H2,1-3H3,(H2,33,34,38)/t24-,26+/m0/s1
InChIKeyPOZSXOCQXCICFY-AZGAKELHSA-N
XLogP4.32
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea (CID 155512717) is 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C)n3)nn2-c2ccccc2)[C@H](c2cccc(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is POZSXOCQXCICFY-AZGAKELHSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-19-27(25-12-13-31-20(2)32-25)35-37(23-10-5-4-6-11-23)28(19)34-29(38)33-26-18-36(14-15-39-3)17-24(26)21-8-7-9-22(30)16-21/h4-13,16,24,26H,14-15,17-18H2,1-3H3,(H2,33,34,38)/t24-,26+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 529.62 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 155512717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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