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

C26H31F2N5O3 — CID 118128728

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C26H31F2N5O3/c1-4-36-25-17(2)24(33(31-25)19-8-6-5-7-9-19)30-26(34)29-23-16-32(12-13-35-3)15-20(23)18-10-11-21(27)22(28)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t20-,23+/m0/s1
InChIKeySQGLEZDWHPDRDX-NZQKXSOJSA-N
MW499.56 g/mol
LogP4.09
Rot. Bonds9

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 118128728) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
PubChem CID118128728
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C26H31F2N5O3/c1-4-36-25-17(2)24(33(31-25)19-8-6-5-7-9-19)30-26(34)29-23-16-32(12-13-35-3)15-20(23)18-10-11-21(27)22(28)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t20-,23+/m0/s1
InChIKeySQGLEZDWHPDRDX-NZQKXSOJSA-N
XLogP4.09
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (CID 118128728) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-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-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is SQGLEZDWHPDRDX-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c1-4-36-25-17(2)24(33(31-25)19-8-6-5-7-9-19)30-26(34)29-23-16-32(12-13-35-3)15-20(23)18-10-11-21(27)22(28)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t20-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 499.56 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 118128728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).