3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C21H19ClF3N7O2S — CID 19533870

IUPAC3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1c(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4ncc(Cl)c4C)c23)cnn1C
InChIInChI=1S/C21H19ClF3N7O2S/c1-8-12(6-27-31(8)4)11-5-14(21(23,24)25)29-20-15(11)16(17(35-20)18(26)33)30-19(34)10(3)32-9(2)13(22)7-28-32/h5-7,10H,1-4H3,(H2,26,33)(H,30,34)
InChIKeyBOHZORHEHDNWLD-UHFFFAOYSA-N
MW525.94 g/mol
LogP4.48
Rot. Bonds5

About 3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19533870) has the molecular formula C21H19ClF3N7O2S and a molecular weight of 525.94 g/mol. Its IUPAC name is 3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19533870
Molecular FormulaC21H19ClF3N7O2S
Molecular Weight525.94 g/mol
Exact Mass525.10
IUPAC Name3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1c(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4ncc(Cl)c4C)c23)cnn1C
InChIInChI=1S/C21H19ClF3N7O2S/c1-8-12(6-27-31(8)4)11-5-14(21(23,24)25)29-20-15(11)16(17(35-20)18(26)33)30-19(34)10(3)32-9(2)13(22)7-28-32/h5-7,10H,1-4H3,(H2,26,33)(H,30,34)
InChIKeyBOHZORHEHDNWLD-UHFFFAOYSA-N
XLogP4.48
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.94
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19533870) is 3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4ncc(Cl)c4C)c23)cnn1C.
What is the InChIKey of 3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is BOHZORHEHDNWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N7O2S/c1-8-12(6-27-31(8)4)11-5-14(21(23,24)25)29-20-15(11)16(17(35-20)18(26)33)30-19(34)10(3)32-9(2)13(22)7-28-32/h5-7,10H,1-4H3,(H2,26,33)(H,30,34).
What are the key properties of 3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 525.94 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19533870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).