N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H12ClF3N8OS — CID 134610094

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccsc12
InChIInChI=1S/C20H12ClF3N8OS/c1-10-16-12(2-5-34-16)15(9-25-10)31-17(20(22,23)24)13(8-29-31)19(33)30-11-6-14(21)18(26-7-11)32-27-3-4-28-32/h2-9H,1H3,(H,30,33)
InChIKeyCAMXLNOZCGAKNB-UHFFFAOYSA-N
MW504.89 g/mol
LogP4.69
Rot. Bonds4

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610094) has the molecular formula C20H12ClF3N8OS and a molecular weight of 504.89 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610094
Molecular FormulaC20H12ClF3N8OS
Molecular Weight504.89 g/mol
Exact Mass504.05
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccsc12
InChIInChI=1S/C20H12ClF3N8OS/c1-10-16-12(2-5-34-16)15(9-25-10)31-17(20(22,23)24)13(8-29-31)19(33)30-11-6-14(21)18(26-7-11)32-27-3-4-28-32/h2-9H,1H3,(H,30,33)
InChIKeyCAMXLNOZCGAKNB-UHFFFAOYSA-N
XLogP4.69
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.89
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610094) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccsc12.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CAMXLNOZCGAKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N8OS/c1-10-16-12(2-5-34-16)15(9-25-10)31-17(20(22,23)24)13(8-29-31)19(33)30-11-6-14(21)18(26-7-11)32-27-3-4-28-32/h2-9H,1H3,(H,30,33).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 504.89 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).