ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate

C26H28BrF2N5O4 — CID 71041432

IUPACethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C26H28BrF2N5O4/c1-3-38-25(35)23-22(27)24(34(32-23)17-7-5-4-6-8-17)31-26(36)30-21-15-33(11-12-37-2)14-18(21)16-9-10-19(28)20(29)13-16/h4-10,13,18,21H,3,11-12,14-15H2,1-2H3,(H2,30,31,36)/t18-,21+/m0/s1
InChIKeyKHYNQFRHLOSXKH-GHTZIAJQSA-N
MW592.44 g/mol
LogP4.33
Rot. Bonds9

About ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate

ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate (PubChem CID 71041432) has the molecular formula C26H28BrF2N5O4 and a molecular weight of 592.44 g/mol. Its IUPAC name is ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate
PubChem CID71041432
Molecular FormulaC26H28BrF2N5O4
Molecular Weight592.44 g/mol
Exact Mass591.13
IUPAC Nameethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C26H28BrF2N5O4/c1-3-38-25(35)23-22(27)24(34(32-23)17-7-5-4-6-8-17)31-26(36)30-21-15-33(11-12-37-2)14-18(21)16-9-10-19(28)20(29)13-16/h4-10,13,18,21H,3,11-12,14-15H2,1-2H3,(H2,30,31,36)/t18-,21+/m0/s1
InChIKeyKHYNQFRHLOSXKH-GHTZIAJQSA-N
XLogP4.33
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate (CID 71041432) is ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1Br.
What is the InChIKey of ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate?
The InChIKey is KHYNQFRHLOSXKH-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H28BrF2N5O4/c1-3-38-25(35)23-22(27)24(34(32-23)17-7-5-4-6-8-17)31-26(36)30-21-15-33(11-12-37-2)14-18(21)16-9-10-19(28)20(29)13-16/h4-10,13,18,21H,3,11-12,14-15H2,1-2H3,(H2,30,31,36)/t18-,21+/m0/s1.
What are the key properties of ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate?
ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate has a molecular weight of 592.44 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 71041432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).