4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide

C21H13ClF3N9O2S — CID 134609833

IUPAC4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide
SMILESCc1nc(-n2nccn2)c(Cl)cc1NC(=O)c1cnn(-c2cnc(C(N)=O)c3sccc23)c1C(F)(F)F
InChIInChI=1S/C21H13ClF3N9O2S/c1-9-13(6-12(22)19(31-9)34-28-3-4-29-34)32-20(36)11-7-30-33(17(11)21(23,24)25)14-8-27-15(18(26)35)16-10(14)2-5-37-16/h2-8H,1H3,(H2,26,35)(H,32,36)
InChIKeySFWKTIMVKFWOKX-UHFFFAOYSA-N
MW547.91 g/mol
LogP3.79
Rot. Bonds5

About 4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide

4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide (PubChem CID 134609833) has the molecular formula C21H13ClF3N9O2S and a molecular weight of 547.91 g/mol. Its IUPAC name is 4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide
PubChem CID134609833
Molecular FormulaC21H13ClF3N9O2S
Molecular Weight547.91 g/mol
Exact Mass547.06
IUPAC Name4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide
SMILESCc1nc(-n2nccn2)c(Cl)cc1NC(=O)c1cnn(-c2cnc(C(N)=O)c3sccc23)c1C(F)(F)F
InChIInChI=1S/C21H13ClF3N9O2S/c1-9-13(6-12(22)19(31-9)34-28-3-4-29-34)32-20(36)11-7-30-33(17(11)21(23,24)25)14-8-27-15(18(26)35)16-10(14)2-5-37-16/h2-8H,1H3,(H2,26,35)(H,32,36)
InChIKeySFWKTIMVKFWOKX-UHFFFAOYSA-N
XLogP3.79
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.91
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide?
The IUPAC name of 4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide (CID 134609833) is 4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for 4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide is Cc1nc(-n2nccn2)c(Cl)cc1NC(=O)c1cnn(-c2cnc(C(N)=O)c3sccc23)c1C(F)(F)F.
What is the InChIKey of 4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide?
The InChIKey is SFWKTIMVKFWOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N9O2S/c1-9-13(6-12(22)19(31-9)34-28-3-4-29-34)32-20(36)11-7-30-33(17(11)21(23,24)25)14-8-27-15(18(26)35)16-10(14)2-5-37-16/h2-8H,1H3,(H2,26,35)(H,32,36).
What are the key properties of 4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide?
4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide has a molecular weight of 547.91 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 134609833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).