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

C26H31F2N5O4 — CID 71041079

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(CO)c(COC)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H31F2N5O4/c1-36-11-10-32-13-19(17-8-9-21(27)22(28)12-17)23(14-32)29-26(35)30-25-20(15-34)24(16-37-2)31-33(25)18-6-4-3-5-7-18/h3-9,12,19,23,34H,10-11,13-16H2,1-2H3,(H2,29,30,35)/t19-,23+/m0/s1
InChIKeyUICIGEDFQKEEOK-WMZHIEFXSA-N
MW515.56 g/mol
LogP3.03
Rot. Bonds10

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea (PubChem CID 71041079) has the molecular formula C26H31F2N5O4 and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea
PubChem CID71041079
Molecular FormulaC26H31F2N5O4
Molecular Weight515.56 g/mol
Exact Mass515.23
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(CO)c(COC)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H31F2N5O4/c1-36-11-10-32-13-19(17-8-9-21(27)22(28)12-17)23(14-32)29-26(35)30-25-20(15-34)24(16-37-2)31-33(25)18-6-4-3-5-7-18/h3-9,12,19,23,34H,10-11,13-16H2,1-2H3,(H2,29,30,35)/t19-,23+/m0/s1
InChIKeyUICIGEDFQKEEOK-WMZHIEFXSA-N
XLogP3.03
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea (CID 71041079) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(CO)c(COC)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-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea?
The InChIKey is UICIGEDFQKEEOK-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H31F2N5O4/c1-36-11-10-32-13-19(17-8-9-21(27)22(28)12-17)23(14-32)29-26(35)30-25-20(15-34)24(16-37-2)31-33(25)18-6-4-3-5-7-18/h3-9,12,19,23,34H,10-11,13-16H2,1-2H3,(H2,29,30,35)/t19-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea has a molecular weight of 515.56 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 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-(hydroxymethyl)-5-(methoxymethyl)-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 71041079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).