1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea

C25H29F2N5O2 — CID 71041223

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O2/c1-16-4-6-17(7-5-16)22-13-24(31(2)30-22)29-25(33)28-23-15-32(10-11-34-3)14-19(23)18-8-9-20(26)21(27)12-18/h4-9,12-13,19,23H,10-11,14-15H2,1-3H3,(H2,28,29,33)/t19-,23+/m0/s1
InChIKeyMSJNIIRJQVDBOM-WMZHIEFXSA-N
MW469.54 g/mol
LogP3.91
Rot. Bonds7

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 71041223) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID71041223
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O2/c1-16-4-6-17(7-5-16)22-13-24(31(2)30-22)29-25(33)28-23-15-32(10-11-34-3)14-19(23)18-8-9-20(26)21(27)12-18/h4-9,12-13,19,23H,10-11,14-15H2,1-3H3,(H2,28,29,33)/t19-,23+/m0/s1
InChIKeyMSJNIIRJQVDBOM-WMZHIEFXSA-N
XLogP3.91
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrrolidinyl urea derivative 3
CID 71040977
Pyrrolidinyl urea derivative 4
CID 71041118
Pyrrolidinyl urea derivative 5
CID 71041284
US10323022, Example 441
CID 71041443
US10323022, Example 511
CID 71041449
US10323022, Example 194
CID 118128612
Pyrrolidinyl urea derivative 11
CID 118128775
1-(2-Benzyl-5-methylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea
CID 48750778
US10323022, Example 445
CID 118148480
N-[2-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 155511693
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
1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 155516229

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea (CID 71041223) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C)cc3)nn2C)[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-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is MSJNIIRJQVDBOM-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-16-4-6-17(7-5-16)22-13-24(31(2)30-22)29-25(33)28-23-15-32(10-11-34-3)14-19(23)18-8-9-20(26)21(27)12-18/h4-9,12-13,19,23H,10-11,14-15H2,1-3H3,(H2,28,29,33)/t19-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 469.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[1-methyl-3-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 71041223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).