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

C26H28F2N6O3 — CID 71041492

IUPAC1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCC#N)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H28F2N6O3/c1-17-24(34(19-6-4-3-5-7-19)32-25(17)37-12-10-29)31-26(35)30-23-16-33(11-13-36-2)15-20(23)18-8-9-21(27)22(28)14-18/h3-9,14,20,23H,11-13,15-16H2,1-2H3,(H2,30,31,35)/t20-,23+/m0/s1
InChIKeySFLUIEOIUWUKLG-NZQKXSOJSA-N
MW510.55 g/mol
LogP3.60
Rot. Bonds9

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

1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041492) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041492
Molecular FormulaC26H28F2N6O3
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC Name1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCC#N)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H28F2N6O3/c1-17-24(34(19-6-4-3-5-7-19)32-25(17)37-12-10-29)31-26(35)30-23-16-33(11-13-36-2)15-20(23)18-8-9-21(27)22(28)14-18/h3-9,14,20,23H,11-13,15-16H2,1-2H3,(H2,30,31,35)/t20-,23+/m0/s1
InChIKeySFLUIEOIUWUKLG-NZQKXSOJSA-N
XLogP3.60
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041492) is 1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCC#N)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is SFLUIEOIUWUKLG-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-17-24(34(19-6-4-3-5-7-19)32-25(17)37-12-10-29)31-26(35)30-23-16-33(11-13-36-2)15-20(23)18-8-9-21(27)22(28)14-18/h3-9,14,20,23H,11-13,15-16H2,1-2H3,(H2,30,31,35)/t20-,23+/m0/s1.
What are the key properties of 1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 510.55 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).