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

C19H11ClF3N9OS — CID 134610440

IUPAC1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nc2cccc(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)c2s1
InChIInChI=1S/C19H11ClF3N9OS/c20-11-6-9(7-25-16(11)32-26-4-5-27-32)29-17(33)10-8-28-31(15(10)19(21,22)23)13-3-1-2-12-14(13)34-18(24)30-12/h1-8H,(H2,24,30)(H,29,33)
InChIKeyKFRMGYOSVWSWNJ-UHFFFAOYSA-N
MW505.87 g/mol
LogP3.96
Rot. Bonds4

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

1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610440) has the molecular formula C19H11ClF3N9OS and a molecular weight of 505.87 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610440
Molecular FormulaC19H11ClF3N9OS
Molecular Weight505.87 g/mol
Exact Mass505.04
IUPAC Name1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nc2cccc(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)c2s1
InChIInChI=1S/C19H11ClF3N9OS/c20-11-6-9(7-25-16(11)32-26-4-5-27-32)29-17(33)10-8-28-31(15(10)19(21,22)23)13-3-1-2-12-14(13)34-18(24)30-12/h1-8H,(H2,24,30)(H,29,33)
InChIKeyKFRMGYOSVWSWNJ-UHFFFAOYSA-N
XLogP3.96
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.87
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610440) is 1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nc2cccc(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)c2s1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KFRMGYOSVWSWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N9OS/c20-11-6-9(7-25-16(11)32-26-4-5-27-32)29-17(33)10-8-28-31(15(10)19(21,22)23)13-3-1-2-12-14(13)34-18(24)30-12/h1-8H,(H2,24,30)(H,29,33).
What are the key properties of 1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 505.87 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).