(2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H31F6N5O6 — CID 154896875

IUPAC(2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCc1n[nH]c(C)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O2.2C2HF3O2/c1-5-21(6-2)17(24)15-9-13(18)10-22(15)16(23)8-7-14-11(3)12(4)19-20-14;2*3-2(4,5)1(6)7/h13,15H,5-10,18H2,1-4H3,(H,19,20);2*(H,6,7)/t13-,15+;;/m1../s1
InChIKeyIQZRUGICLOKHQX-QPGQKYJFSA-N
MW563.50 g/mol
LogP2.02
Rot. Bonds6

About (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154896875) has the molecular formula C21H31F6N5O6 and a molecular weight of 563.50 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID154896875
Molecular FormulaC21H31F6N5O6
Molecular Weight563.50 g/mol
Exact Mass563.22
IUPAC Name(2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCc1n[nH]c(C)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O2.2C2HF3O2/c1-5-21(6-2)17(24)15-9-13(18)10-22(15)16(23)8-7-14-11(3)12(4)19-20-14;2*3-2(4,5)1(6)7/h13,15H,5-10,18H2,1-4H3,(H,19,20);2*(H,6,7)/t13-,15+;;/m1../s1
InChIKeyIQZRUGICLOKHQX-QPGQKYJFSA-N
XLogP2.02
TPSA169.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 154896875) is (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCc1n[nH]c(C)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IQZRUGICLOKHQX-QPGQKYJFSA-N. The full InChI is InChI=1S/C17H29N5O2.2C2HF3O2/c1-5-21(6-2)17(24)15-9-13(18)10-22(15)16(23)8-7-14-11(3)12(4)19-20-14;2*3-2(4,5)1(6)7/h13,15H,5-10,18H2,1-4H3,(H,19,20);2*(H,6,7)/t13-,15+;;/m1../s1.
What are the key properties of (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.50 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154896875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).