1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C25H35F2N5O2 — CID 71041011

IUPAC1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2C2CCCCC2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H35F2N5O2/c1-16-17(2)30-32(19-7-5-4-6-8-19)24(16)29-25(33)28-23-15-31(11-12-34-3)14-20(23)18-9-10-21(26)22(27)13-18/h9-10,13,19-20,23H,4-8,11-12,14-15H2,1-3H3,(H2,28,29,33)/t20-,23+/m0/s1
InChIKeyXSLUJPVVXQNAJK-NZQKXSOJSA-N
MW475.58 g/mol
LogP4.52
Rot. Bonds7

About 1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041011) has the molecular formula C25H35F2N5O2 and a molecular weight of 475.58 g/mol. Its IUPAC name is 1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041011
Molecular FormulaC25H35F2N5O2
Molecular Weight475.58 g/mol
Exact Mass475.28
IUPAC Name1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2C2CCCCC2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H35F2N5O2/c1-16-17(2)30-32(19-7-5-4-6-8-19)24(16)29-25(33)28-23-15-31(11-12-34-3)14-20(23)18-9-10-21(26)22(27)13-18/h9-10,13,19-20,23H,4-8,11-12,14-15H2,1-3H3,(H2,28,29,33)/t20-,23+/m0/s1
InChIKeyXSLUJPVVXQNAJK-NZQKXSOJSA-N
XLogP4.52
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041011) is 1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2C2CCCCC2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is XSLUJPVVXQNAJK-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H35F2N5O2/c1-16-17(2)30-32(19-7-5-4-6-8-19)24(16)29-25(33)28-23-15-31(11-12-34-3)14-20(23)18-9-10-21(26)22(27)13-18/h9-10,13,19-20,23H,4-8,11-12,14-15H2,1-3H3,(H2,28,29,33)/t20-,23+/m0/s1.
What are the key properties of 1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 475.58 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-4,5-dimethylpyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).