5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid

C25H27F2N5O4 — CID 71015553

IUPAC5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C(=O)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H27F2N5O4/c1-15-22(24(33)34)30-32(17-6-4-3-5-7-17)23(15)29-25(35)28-21-14-31(10-11-36-2)13-18(21)16-8-9-19(26)20(27)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H,33,34)(H2,28,29,35)/t18-,21+/m0/s1
InChIKeyVZFFPEPLGMOCSZ-GHTZIAJQSA-N
MW499.52 g/mol
LogP3.39
Rot. Bonds8

About 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid

5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid (PubChem CID 71015553) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid
PubChem CID71015553
Molecular FormulaC25H27F2N5O4
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C(=O)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H27F2N5O4/c1-15-22(24(33)34)30-32(17-6-4-3-5-7-17)23(15)29-25(35)28-21-14-31(10-11-36-2)13-18(21)16-8-9-19(26)20(27)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H,33,34)(H2,28,29,35)/t18-,21+/m0/s1
InChIKeyVZFFPEPLGMOCSZ-GHTZIAJQSA-N
XLogP3.39
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid (CID 71015553) is 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C(=O)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is VZFFPEPLGMOCSZ-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-15-22(24(33)34)30-32(17-6-4-3-5-7-17)23(15)29-25(35)28-21-14-31(10-11-36-2)13-18(21)16-8-9-19(26)20(27)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H,33,34)(H2,28,29,35)/t18-,21+/m0/s1.
What are the key properties of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 499.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 71015553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).