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

C28H35F2N5O3 — CID 71041084

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C28H35F2N5O3/c1-19-25(10-7-14-37-2)33-35(21-8-5-4-6-9-21)27(19)32-28(36)31-26-18-34(13-15-38-3)17-22(26)20-11-12-23(29)24(30)16-20/h4-6,8-9,11-12,16,22,26H,7,10,13-15,17-18H2,1-3H3,(H2,31,32,36)/t22-,26+/m0/s1
InChIKeyGYLGUKKBDGQSRR-BKMJKUGQSA-N
MW527.62 g/mol
LogP4.27
Rot. Bonds11

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 71041084) has the molecular formula C28H35F2N5O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea
PubChem CID71041084
Molecular FormulaC28H35F2N5O3
Molecular Weight527.62 g/mol
Exact Mass527.27
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C28H35F2N5O3/c1-19-25(10-7-14-37-2)33-35(21-8-5-4-6-9-21)27(19)32-28(36)31-26-18-34(13-15-38-3)17-22(26)20-11-12-23(29)24(30)16-20/h4-6,8-9,11-12,16,22,26H,7,10,13-15,17-18H2,1-3H3,(H2,31,32,36)/t22-,26+/m0/s1
InChIKeyGYLGUKKBDGQSRR-BKMJKUGQSA-N
XLogP4.27
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3s,4r)-4-[3,4-Bis(Fluoranyl)phenyl]-1-(2-Methoxyethyl)pyrrolidin-3-Yl]-3-(5-Ethoxy-4-Methyl-2-Phenyl-Pyrazol-3-Yl)urea
CID 118128728
Pyrrolidinyl urea derivative 3
CID 71040977
US10323022, Example 441
CID 71041443
US10323022, Example 511
CID 71041449
US10323022, Example 194
CID 118128612
Pyrrolidinyl urea derivative 11
CID 118128775
US10323022, Example 445
CID 118148480
US10640495, Example I-31
CID 135226209
N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(2-oxooxazolidin-3-yl)acetamide
CID 49862493
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea
CID 155512717
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 259
CID 71014448

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea (CID 71041084) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-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-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea is COCCCc1nn(-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-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The InChIKey is GYLGUKKBDGQSRR-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H35F2N5O3/c1-19-25(10-7-14-37-2)33-35(21-8-5-4-6-9-21)27(19)32-28(36)31-26-18-34(13-15-38-3)17-22(26)20-11-12-23(29)24(30)16-20/h4-6,8-9,11-12,16,22,26H,7,10,13-15,17-18H2,1-3H3,(H2,31,32,36)/t22-,26+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 527.62 g/mol, XLogP of 4.27, 11 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-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 71041084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).