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

C26H31F2N5O3 — CID 71041643

IUPAC1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(COC)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C26H31F2N5O3/c1-17-24(16-36-3)31-33(21-7-5-4-6-8-21)25(17)30-26(34)29-23-15-32(9-10-35-2)14-22(23)18-11-19(27)13-20(28)12-18/h4-8,11-13,22-23H,9-10,14-16H2,1-3H3,(H2,29,30,34)/t22-,23+/m0/s1
InChIKeyDZERLOHSFCQYIP-XZOQPEGZSA-N
MW499.56 g/mol
LogP3.84
Rot. Bonds9

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

1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 71041643) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
PubChem CID71041643
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Name1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(COC)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C26H31F2N5O3/c1-17-24(16-36-3)31-33(21-7-5-4-6-8-21)25(17)30-26(34)29-23-15-32(9-10-35-2)14-22(23)18-11-19(27)13-20(28)12-18/h4-8,11-13,22-23H,9-10,14-16H2,1-3H3,(H2,29,30,34)/t22-,23+/m0/s1
InChIKeyDZERLOHSFCQYIP-XZOQPEGZSA-N
XLogP3.84
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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
benzyl 1-(3-(((S)-2-aminopropanamido)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ylcarbamate
CID 44578542
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 259
CID 71014448
US10323022, Example 468
CID 71014532
US10323022, Example 553
CID 71014561
US10323022, Example 456
CID 71014576
US10323022, Example 450
CID 71014603
US10323022, Example 121
CID 71015396

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea (CID 71041643) is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(COC)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The InChIKey is DZERLOHSFCQYIP-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c1-17-24(16-36-3)31-33(21-7-5-4-6-8-21)25(17)30-26(34)29-23-15-32(9-10-35-2)14-22(23)18-11-19(27)13-20(28)12-18/h4-8,11-13,22-23H,9-10,14-16H2,1-3H3,(H2,29,30,34)/t22-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 499.56 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 71041643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).