5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid

C18H16F3N5O3S — CID 137026147

IUPAC5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1csc(-c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N5OS.C2HF3O2/c17-7-10-5-14(23-9-10)12-8-19-21-13(6-15(22)20-16(12)21)11-1-3-18-4-2-11;3-2(4,5)1(6)7/h5-6,8-9,11,18H,1-4H2,(H,20,22);(H,6,7)
InChIKeyAZCZAEJVOVMSAQ-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.72
Rot. Bonds2

About 5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid

5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 137026147) has the molecular formula C18H16F3N5O3S and a molecular weight of 439.42 g/mol. Its IUPAC name is 5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID137026147
Molecular FormulaC18H16F3N5O3S
Molecular Weight439.42 g/mol
Exact Mass439.09
IUPAC Name5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1csc(-c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N5OS.C2HF3O2/c17-7-10-5-14(23-9-10)12-8-19-21-13(6-15(22)20-16(12)21)11-1-3-18-4-2-11;3-2(4,5)1(6)7/h5-6,8-9,11,18H,1-4H2,(H,20,22);(H,6,7)
InChIKeyAZCZAEJVOVMSAQ-UHFFFAOYSA-N
XLogP2.72
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US10118930, Example 59
CID 137018249
US10118930, Example 66
CID 137018486
US10118930, Example 68
CID 137018655
N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44543693
7-hydroxy-3-thiophen-2-yl-6-(2,2,2-trifluoroethyl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 136325115
tert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018407
tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 137018412
tert-butyl 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018417
4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylic acid
CID 137025915
4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137025976
7-piperidin-4-yl-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251733
3-(4-methylthiophen-2-yl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251815

Frequently Asked Questions

What is the IUPAC name of 5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 137026147) is 5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1csc(-c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is AZCZAEJVOVMSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS.C2HF3O2/c17-7-10-5-14(23-9-10)12-8-19-21-13(6-15(22)20-16(12)21)11-1-3-18-4-2-11;3-2(4,5)1(6)7/h5-6,8-9,11,18H,1-4H2,(H,20,22);(H,6,7).
What are the key properties of 5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid?
5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 439.42 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137026147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).