4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C21H13F3N6O2S2 — CID 19416749

IUPAC4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)c3cnn4c(-c5cccs5)ccnc34)c12
InChIInChI=1S/C21H13F3N6O2S2/c1-9-7-13(21(22,23)24)28-20-14(9)15(16(34-20)17(25)31)29-19(32)10-8-27-30-11(4-5-26-18(10)30)12-3-2-6-33-12/h2-8H,1H3,(H2,25,31)(H,29,32)
InChIKeyNAJVVISXLKEABO-UHFFFAOYSA-N
MW502.50 g/mol
LogP4.75
Rot. Bonds4

About 4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19416749) has the molecular formula C21H13F3N6O2S2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19416749
Molecular FormulaC21H13F3N6O2S2
Molecular Weight502.50 g/mol
Exact Mass502.05
IUPAC Name4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)c3cnn4c(-c5cccs5)ccnc34)c12
InChIInChI=1S/C21H13F3N6O2S2/c1-9-7-13(21(22,23)24)28-20-14(9)15(16(34-20)17(25)31)29-19(32)10-8-27-30-11(4-5-26-18(10)30)12-3-2-6-33-12/h2-8H,1H3,(H2,25,31)(H,29,32)
InChIKeyNAJVVISXLKEABO-UHFFFAOYSA-N
XLogP4.75
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19416749) is 4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(NC(=O)c3cnn4c(-c5cccs5)ccnc34)c12.
What is the InChIKey of 4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is NAJVVISXLKEABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O2S2/c1-9-7-13(21(22,23)24)28-20-14(9)15(16(34-20)17(25)31)29-19(32)10-8-27-30-11(4-5-26-18(10)30)12-3-2-6-33-12/h2-8H,1H3,(H2,25,31)(H,29,32).
What are the key properties of 4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19416749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).