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

C32H36F2N6O3 — CID 71015933

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-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)c(F)c2)C1
InChIInChI=1S/C32H36F2N6O3/c1-20(2)39-17-23(11-13-29(39)41)30-21(3)31(40(37-30)24-8-6-5-7-9-24)36-32(42)35-28-19-38(14-15-43-4)18-25(28)22-10-12-26(33)27(34)16-22/h5-13,16-17,20,25,28H,14-15,18-19H2,1-4H3,(H2,35,36,42)/t25-,28+/m0/s1
InChIKeyROCFZGCZCFPQKW-LBNVMWSVSA-N
MW590.68 g/mol
LogP5.10
Rot. Bonds9

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 71015933) has the molecular formula C32H36F2N6O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
PubChem CID71015933
Molecular FormulaC32H36F2N6O3
Molecular Weight590.68 g/mol
Exact Mass590.28
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-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)c(F)c2)C1
InChIInChI=1S/C32H36F2N6O3/c1-20(2)39-17-23(11-13-29(39)41)30-21(3)31(40(37-30)24-8-6-5-7-9-24)36-32(42)35-28-19-38(14-15-43-4)18-25(28)22-10-12-26(33)27(34)16-22/h5-13,16-17,20,25,28H,14-15,18-19H2,1-4H3,(H2,35,36,42)/t25-,28+/m0/s1
InChIKeyROCFZGCZCFPQKW-LBNVMWSVSA-N
XLogP5.10
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-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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Related Compounds

1-[(3s,4r)-4-[3,4-Bis(Fluoranyl)phenyl]-1-(2-Methoxyethyl)pyrrolidin-3-Yl]-3-(5-Ethoxy-4-Methyl-2-Phenyl-Pyrazol-3-Yl)urea
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Pyrrolidinyl urea derivative 3
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US10323022, Example 441
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2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide
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N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(2-oxooxazolidin-3-yl)acetamide
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N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(2-oxopyridin-1(2H)-yl)acetamide
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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
CID 155512717

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (CID 71015933) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-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 ROCFZGCZCFPQKW-LBNVMWSVSA-N. The full InChI is InChI=1S/C32H36F2N6O3/c1-20(2)39-17-23(11-13-29(39)41)30-21(3)31(40(37-30)24-8-6-5-7-9-24)36-32(42)35-28-19-38(14-15-43-4)18-25(28)22-10-12-26(33)27(34)16-22/h5-13,16-17,20,25,28H,14-15,18-19H2,1-4H3,(H2,35,36,42)/t25-,28+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 590.68 g/mol, XLogP of 5.10, 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-(3,4-difluorophenyl)-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 71015933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).