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

C25H29F2N5O3 — CID 118128399

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(CO)cc3)nn2C)[C@H](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)/t19-,23+/m0/s1
InChIKeyMEJIWOVEAVBGFM-WMZHIEFXSA-N
MW485.54 g/mol
LogP3.09
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea (PubChem CID 118128399) has the molecular formula C25H29F2N5O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
PubChem CID118128399
Molecular FormulaC25H29F2N5O3
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(CO)cc3)nn2C)[C@H](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)/t19-,23+/m0/s1
InChIKeyMEJIWOVEAVBGFM-WMZHIEFXSA-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

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10640495, Example I-31
CID 135226209
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
US10323022, Example 456
CID 71014576
US10323022, Example 450
CID 71014603
US10323022, Example 121
CID 71015396
US10323022, Example 583
CID 71015431
US10323022, Example 449
CID 71015492
US10323022, Example 534
CID 71015552
US10323022, Example 161
CID 71015576
US10323022, Example 167
CID 71015832
US10323022, Example 308
CID 71040981
US10323022, Example 307
CID 71040985

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-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-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea (CID 118128399) is 1-[(3S,4R)-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-[(3S,4R)-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-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(CO)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-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea?
The InChIKey is MEJIWOVEAVBGFM-WMZHIEFXSA-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)/t19-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea?
1-[(3S,4R)-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-[(3S,4R)-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 118128399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).