1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea

C25H29F2N5O3 — CID 123492243

IUPAC1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2cc(-c3ccc(CO)cc3)nn2C)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O3/c1-31-24(12-22(30-31)17-5-3-16(15-33)4-6-17)29-25(34)28-23-14-32(9-10-35-2)13-19(23)18-7-8-20(26)21(27)11-18/h3-8,11-12,19,23,33H,9-10,13-15H2,1-2H3,(H2,28,29,34)
InChIKeyMEJIWOVEAVBGFM-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.09
Rot. Bonds8

About 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea

1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea (PubChem CID 123492243) has the molecular formula C25H29F2N5O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
PubChem CID123492243
Molecular FormulaC25H29F2N5O3
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2cc(-c3ccc(CO)cc3)nn2C)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O3/c1-31-24(12-22(30-31)17-5-3-16(15-33)4-6-17)29-25(34)28-23-14-32(9-10-35-2)13-19(23)18-7-8-20(26)21(27)11-18/h3-8,11-12,19,23,33H,9-10,13-15H2,1-2H3,(H2,28,29,34)
InChIKeyMEJIWOVEAVBGFM-UHFFFAOYSA-N
XLogP3.09
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid
CID 134208363
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea
CID 118128775
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea
CID 142747353
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-6-oxo-3-phenylpyridazin-4-yl)urea
CID 90159223
1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041019
1-(1-ethyl-3-phenylpyrazol-5-yl)-3-[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71041379
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(hydroxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
CID 71041069
1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041236
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 122424571
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
CID 122424586
1-[3-(2-cyanopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71470155
1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71471487

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea?
The IUPAC name of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea (CID 123492243) is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea is COCCN1CC(NC(=O)Nc2cc(-c3ccc(CO)cc3)nn2C)C(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea?
The InChIKey is MEJIWOVEAVBGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O3/c1-31-24(12-22(30-31)17-5-3-16(15-33)4-6-17)29-25(34)28-23-14-32(9-10-35-2)13-19(23)18-7-8-20(26)21(27)11-18/h3-8,11-12,19,23,33H,9-10,13-15H2,1-2H3,(H2,28,29,34).
What are the key properties of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea?
1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea has a molecular weight of 485.54 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea is sourced from PubChem (CID 123492243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).