methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate

C26H29F2N5O4 — CID 71014532

IUPACmethyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CC(=O)OC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C26H29F2N5O4/c1-4-37-25-16(2)24(33(31-25)18-8-6-5-7-9-18)30-26(35)29-22-14-32(15-23(34)36-3)13-19(22)17-10-11-20(27)21(28)12-17/h5-12,19,22H,4,13-15H2,1-3H3,(H2,29,30,35)/t19-,22+/m0/s1
InChIKeySJLSOXZYHGUYSV-SIKLNZKXSA-N
MW513.55 g/mol
LogP3.62
Rot. Bonds8

About methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate

methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate (PubChem CID 71014532) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate
PubChem CID71014532
Molecular FormulaC26H29F2N5O4
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Namemethyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CC(=O)OC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C26H29F2N5O4/c1-4-37-25-16(2)24(33(31-25)18-8-6-5-7-9-18)30-26(35)29-22-14-32(15-23(34)36-3)13-19(22)17-10-11-20(27)21(28)12-17/h5-12,19,22H,4,13-15H2,1-3H3,(H2,29,30,35)/t19-,22+/m0/s1
InChIKeySJLSOXZYHGUYSV-SIKLNZKXSA-N
XLogP3.62
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate 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
US10323022, Example 271
CID 71015339
US10323022, Example 565
CID 71015377
US10323022, Example 564
CID 71015378
US10323022, Example 393
CID 71015392
US10323022, Example 399
CID 71015412
US10323022, Example 291
CID 71015460
US10323022, Example 392
CID 71015477
US10323022, Example 400
CID 71015489
US10323022, Example 470
CID 71015739
US10323022, Example 275
CID 71015752
US10323022, Example 167
CID 71015832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate (CID 71014532) is methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CC(=O)OC)C[C@H]2c2ccc(F)c(F)c2)c1C.
What is the InChIKey of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate?
The InChIKey is SJLSOXZYHGUYSV-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-4-37-25-16(2)24(33(31-25)18-8-6-5-7-9-18)30-26(35)29-22-14-32(15-23(34)36-3)13-19(22)17-10-11-20(27)21(28)12-17/h5-12,19,22H,4,13-15H2,1-3H3,(H2,29,30,35)/t19-,22+/m0/s1.
What are the key properties of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate?
methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate has a molecular weight of 513.55 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)carbamoylamino]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 71014532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).