[3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone

C18H12ClF3N4O2S — CID 19571606

IUPAC[3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)c2sc3nc(C(F)(F)F)cc(-c4ccco4)c3c2N)c(C)c1Cl
InChIInChI=1S/C18H12ClF3N4O2S/c1-7-13(19)8(2)26(25-7)17(27)15-14(23)12-9(10-4-3-5-28-10)6-11(18(20,21)22)24-16(12)29-15/h3-6H,23H2,1-2H3
InChIKeyCPIUKRMKCBARDQ-UHFFFAOYSA-N
MW440.83 g/mol
LogP5.31
Rot. Bonds2

About [3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone

[3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 19571606) has the molecular formula C18H12ClF3N4O2S and a molecular weight of 440.83 g/mol. Its IUPAC name is [3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name[3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
PubChem CID19571606
Molecular FormulaC18H12ClF3N4O2S
Molecular Weight440.83 g/mol
Exact Mass440.03
IUPAC Name[3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)c2sc3nc(C(F)(F)F)cc(-c4ccco4)c3c2N)c(C)c1Cl
InChIInChI=1S/C18H12ClF3N4O2S/c1-7-13(19)8(2)26(25-7)17(27)15-14(23)12-9(10-4-3-5-28-10)6-11(18(20,21)22)24-16(12)29-15/h3-6H,23H2,1-2H3
InChIKeyCPIUKRMKCBARDQ-UHFFFAOYSA-N
XLogP5.31
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.83
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of [3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone (CID 19571606) is [3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for [3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for [3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone is Cc1nn(C(=O)c2sc3nc(C(F)(F)F)cc(-c4ccco4)c3c2N)c(C)c1Cl.
What is the InChIKey of [3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is CPIUKRMKCBARDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2S/c1-7-13(19)8(2)26(25-7)17(27)15-14(23)12-9(10-4-3-5-28-10)6-11(18(20,21)22)24-16(12)29-15/h3-6H,23H2,1-2H3.
What are the key properties of [3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone?
[3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 440.83 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 19571606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).