1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

C32H37FN6O3 — CID 71041555

IUPAC1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(=O)n(C(C)C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C32H37FN6O3/c1-21(2)38-18-24(12-15-29(38)40)30-22(3)31(39(36-30)26-8-6-5-7-9-26)35-32(41)34-28-20-37(16-17-42-4)19-27(28)23-10-13-25(33)14-11-23/h5-15,18,21,27-28H,16-17,19-20H2,1-4H3,(H2,34,35,41)/t27-,28+/m0/s1
InChIKeyYFSJOZAPCLPFPG-WUFINQPMSA-N
MW572.69 g/mol
LogP4.97
Rot. Bonds9

About 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041555) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
PubChem CID71041555
Molecular FormulaC32H37FN6O3
Molecular Weight572.69 g/mol
Exact Mass572.29
IUPAC Name1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(=O)n(C(C)C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C32H37FN6O3/c1-21(2)38-18-24(12-15-29(38)40)30-22(3)31(39(36-30)26-8-6-5-7-9-26)35-32(41)34-28-20-37(16-17-42-4)19-27(28)23-10-13-25(33)14-11-23/h5-15,18,21,27-28H,16-17,19-20H2,1-4H3,(H2,34,35,41)/t27-,28+/m0/s1
InChIKeyYFSJOZAPCLPFPG-WUFINQPMSA-N
XLogP4.97
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea with MolForge

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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-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (CID 71041555) is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(=O)n(C(C)C)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-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is YFSJOZAPCLPFPG-WUFINQPMSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-21(2)38-18-24(12-15-29(38)40)30-22(3)31(39(36-30)26-8-6-5-7-9-26)35-32(41)34-28-20-37(16-17-42-4)19-27(28)23-10-13-25(33)14-11-23/h5-15,18,21,27-28H,16-17,19-20H2,1-4H3,(H2,34,35,41)/t27-,28+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 572.69 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 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-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).