(3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid

C15H17F2N3O3S — CID 97201670

IUPAC(3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N[C@H](CC(=O)O)c1cccs1
InChIInChI=1S/C15H17F2N3O3S/c1-8-10(9(2)20(19-8)15(16)17)6-13(21)18-11(7-14(22)23)12-4-3-5-24-12/h3-5,11,15H,6-7H2,1-2H3,(H,18,21)(H,22,23)/t11-/m1/s1
InChIKeyVMJWLAIWSFCOPX-LLVKDONJSA-N
MW357.38 g/mol
LogP2.83
Rot. Bonds7

About (3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid

(3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 97201670) has the molecular formula C15H17F2N3O3S and a molecular weight of 357.38 g/mol. Its IUPAC name is (3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID97201670
Molecular FormulaC15H17F2N3O3S
Molecular Weight357.38 g/mol
Exact Mass357.10
IUPAC Name(3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N[C@H](CC(=O)O)c1cccs1
InChIInChI=1S/C15H17F2N3O3S/c1-8-10(9(2)20(19-8)15(16)17)6-13(21)18-11(7-14(22)23)12-4-3-5-24-12/h3-5,11,15H,6-7H2,1-2H3,(H,18,21)(H,22,23)/t11-/m1/s1
InChIKeyVMJWLAIWSFCOPX-LLVKDONJSA-N
XLogP2.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid (CID 97201670) is (3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid is Cc1nn(C(F)F)c(C)c1CC(=O)N[C@H](CC(=O)O)c1cccs1.
What is the InChIKey of (3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is VMJWLAIWSFCOPX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17F2N3O3S/c1-8-10(9(2)20(19-8)15(16)17)6-13(21)18-11(7-14(22)23)12-4-3-5-24-12/h3-5,11,15H,6-7H2,1-2H3,(H,18,21)(H,22,23)/t11-/m1/s1.
What are the key properties of (3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid?
(3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 357.38 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 97201670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).