N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H12F3N9OS — CID 134609769

IUPACN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc2cccc(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(C#N)c4)c3C(F)(F)F)c2s1
InChIInChI=1S/C21H12F3N9OS/c1-11-30-15-3-2-4-16(17(15)35-11)32-18(21(22,23)24)14(10-29-32)20(34)31-13-7-12(8-25)19(26-9-13)33-27-5-6-28-33/h2-7,9-10H,1H3,(H,31,34)
InChIKeyVHJKCSKQDCESTM-UHFFFAOYSA-N
MW495.45 g/mol
LogP3.91
Rot. Bonds4

About N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609769) has the molecular formula C21H12F3N9OS and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609769
Molecular FormulaC21H12F3N9OS
Molecular Weight495.45 g/mol
Exact Mass495.08
IUPAC NameN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc2cccc(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(C#N)c4)c3C(F)(F)F)c2s1
InChIInChI=1S/C21H12F3N9OS/c1-11-30-15-3-2-4-16(17(15)35-11)32-18(21(22,23)24)14(10-29-32)20(34)31-13-7-12(8-25)19(26-9-13)33-27-5-6-28-33/h2-7,9-10H,1H3,(H,31,34)
InChIKeyVHJKCSKQDCESTM-UHFFFAOYSA-N
XLogP3.91
TPSA127.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609769) is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1nc2cccc(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(C#N)c4)c3C(F)(F)F)c2s1.
What is the InChIKey of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VHJKCSKQDCESTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N9OS/c1-11-30-15-3-2-4-16(17(15)35-11)32-18(21(22,23)24)14(10-29-32)20(34)31-13-7-12(8-25)19(26-9-13)33-27-5-6-28-33/h2-7,9-10H,1H3,(H,31,34).
What are the key properties of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 495.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1,3-benzothiazol-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).