4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide

C22H16F4N4O2S — CID 44590688

IUPAC4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide
SMILESCC(CC(=O)Nc1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F)C(F)(F)F
InChIInChI=1S/C22H16F4N4O2S/c1-12(22(24,25)26)9-19(31)29-16-10-13(4-5-15(16)23)17-6-7-27-21-14(11-28-30(17)21)20(32)18-3-2-8-33-18/h2-8,10-12H,9H2,1H3,(H,29,31)
InChIKeyKCZLSTAGEYVFNY-UHFFFAOYSA-N
MW476.46 g/mol
LogP5.35
Rot. Bonds6

About 4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide

4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide (PubChem CID 44590688) has the molecular formula C22H16F4N4O2S and a molecular weight of 476.46 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide
PubChem CID44590688
Molecular FormulaC22H16F4N4O2S
Molecular Weight476.46 g/mol
Exact Mass476.09
IUPAC Name4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide
SMILESCC(CC(=O)Nc1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F)C(F)(F)F
InChIInChI=1S/C22H16F4N4O2S/c1-12(22(24,25)26)9-19(31)29-16-10-13(4-5-15(16)23)17-6-7-27-21-14(11-28-30(17)21)20(32)18-3-2-8-33-18/h2-8,10-12H,9H2,1H3,(H,29,31)
InChIKeyKCZLSTAGEYVFNY-UHFFFAOYSA-N
XLogP5.35
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 1000253

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide?
The IUPAC name of 4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide (CID 44590688) is 4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide is CC(CC(=O)Nc1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide?
The InChIKey is KCZLSTAGEYVFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2S/c1-12(22(24,25)26)9-19(31)29-16-10-13(4-5-15(16)23)17-6-7-27-21-14(11-28-30(17)21)20(32)18-3-2-8-33-18/h2-8,10-12H,9H2,1H3,(H,29,31).
What are the key properties of 4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide?
4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide has a molecular weight of 476.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 44590688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).