4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C22H16F3N5OS — CID 155551158

IUPAC4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCn1ccc2ccc(-c3cnc4c(-c5csc(C(=O)NCC(F)(F)F)c5)cnn4c3)cc21
InChIInChI=1S/C22H16F3N5OS/c1-29-5-4-13-2-3-14(6-18(13)29)16-8-26-20-17(9-28-30(20)10-16)15-7-19(32-11-15)21(31)27-12-22(23,24)25/h2-11H,12H2,1H3,(H,27,31)
InChIKeyFJGCZPIXTJBNIZ-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.91
Rot. Bonds4

About 4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 155551158) has the molecular formula C22H16F3N5OS and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID155551158
Molecular FormulaC22H16F3N5OS
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCn1ccc2ccc(-c3cnc4c(-c5csc(C(=O)NCC(F)(F)F)c5)cnn4c3)cc21
InChIInChI=1S/C22H16F3N5OS/c1-29-5-4-13-2-3-14(6-18(13)29)16-8-26-20-17(9-28-30(20)10-16)15-7-19(32-11-15)21(31)27-12-22(23,24)25/h2-11H,12H2,1H3,(H,27,31)
InChIKeyFJGCZPIXTJBNIZ-UHFFFAOYSA-N
XLogP4.91
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 155551158) is 4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is Cn1ccc2ccc(-c3cnc4c(-c5csc(C(=O)NCC(F)(F)F)c5)cnn4c3)cc21.
What is the InChIKey of 4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is FJGCZPIXTJBNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5OS/c1-29-5-4-13-2-3-14(6-18(13)29)16-8-26-20-17(9-28-30(20)10-16)15-7-19(32-11-15)21(31)27-12-22(23,24)25/h2-11H,12H2,1H3,(H,27,31).
What are the key properties of 4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 155551158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).