4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide

C27H17F3N6OS — CID 68776767

IUPAC4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide
SMILESO=C(NC(c1ccccn1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5ncccc5c4)cnc23)cs1
InChIInChI=1S/C27H17F3N6OS/c28-27(29,30)24(22-5-1-2-8-32-22)35-26(37)23-11-18(15-38-23)20-13-34-36-14-19(12-33-25(20)36)16-6-7-21-17(10-16)4-3-9-31-21/h1-15,24H,(H,35,37)
InChIKeyVGIUHZKKPXXTIH-UHFFFAOYSA-N
MW530.54 g/mol
LogP6.10
Rot. Bonds5

About 4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide

4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide (PubChem CID 68776767) has the molecular formula C27H17F3N6OS and a molecular weight of 530.54 g/mol. Its IUPAC name is 4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide
PubChem CID68776767
Molecular FormulaC27H17F3N6OS
Molecular Weight530.54 g/mol
Exact Mass530.11
IUPAC Name4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide
SMILESO=C(NC(c1ccccn1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5ncccc5c4)cnc23)cs1
InChIInChI=1S/C27H17F3N6OS/c28-27(29,30)24(22-5-1-2-8-32-22)35-26(37)23-11-18(15-38-23)20-13-34-36-14-19(12-33-25(20)36)16-6-7-21-17(10-16)4-3-9-31-21/h1-15,24H,(H,35,37)
InChIKeyVGIUHZKKPXXTIH-UHFFFAOYSA-N
XLogP6.10
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide?
The IUPAC name of 4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide (CID 68776767) is 4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide is O=C(NC(c1ccccn1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5ncccc5c4)cnc23)cs1.
What is the InChIKey of 4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide?
The InChIKey is VGIUHZKKPXXTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6OS/c28-27(29,30)24(22-5-1-2-8-32-22)35-26(37)23-11-18(15-38-23)20-13-34-36-14-19(12-33-25(20)36)16-6-7-21-17(10-16)4-3-9-31-21/h1-15,24H,(H,35,37).
What are the key properties of 4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide?
4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide has a molecular weight of 530.54 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 68776767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).