N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H24F6N4O5S — CID 154887215

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1n[nH]c(C)c1CCNC(=O)c1ccc(C2CCCN2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS.2C2HF3O2/c1-10-12(11(2)20-19-10)7-9-18-16(21)15-6-5-14(22-15)13-4-3-8-17-13;2*3-2(4,5)1(6)7/h5-6,13,17H,3-4,7-9H2,1-2H3,(H,18,21)(H,19,20);2*(H,6,7)
InChIKeyXCPVHTRMXOKYID-UHFFFAOYSA-N
MW546.49 g/mol
LogP3.75
Rot. Bonds5

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887215) has the molecular formula C20H24F6N4O5S and a molecular weight of 546.49 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887215
Molecular FormulaC20H24F6N4O5S
Molecular Weight546.49 g/mol
Exact Mass546.14
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1n[nH]c(C)c1CCNC(=O)c1ccc(C2CCCN2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS.2C2HF3O2/c1-10-12(11(2)20-19-10)7-9-18-16(21)15-6-5-14(22-15)13-4-3-8-17-13;2*3-2(4,5)1(6)7/h5-6,13,17H,3-4,7-9H2,1-2H3,(H,18,21)(H,19,20);2*(H,6,7)
InChIKeyXCPVHTRMXOKYID-UHFFFAOYSA-N
XLogP3.75
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 154887215) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1n[nH]c(C)c1CCNC(=O)c1ccc(C2CCCN2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XCPVHTRMXOKYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.2C2HF3O2/c1-10-12(11(2)20-19-10)7-9-18-16(21)15-6-5-14(22-15)13-4-3-8-17-13;2*3-2(4,5)1(6)7/h5-6,13,17H,3-4,7-9H2,1-2H3,(H,18,21)(H,19,20);2*(H,6,7).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).