4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide

C22H16F3N5OS — CID 166491437

IUPAC4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide
SMILESCCn1cc(-c2cc(C(=O)NC)ccc2-c2cncc3sc(C#N)cc23)c(C(F)(F)F)n1
InChIInChI=1S/C22H16F3N5OS/c1-3-30-11-18(20(29-30)22(23,24)25)15-6-12(21(31)27-2)4-5-14(15)17-9-28-10-19-16(17)7-13(8-26)32-19/h4-7,9-11H,3H2,1-2H3,(H,27,31)
InChIKeyIQAUOYRQKRFAEO-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.10
Rot. Bonds4

About 4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide

4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide (PubChem CID 166491437) has the molecular formula C22H16F3N5OS and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide
PubChem CID166491437
Molecular FormulaC22H16F3N5OS
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide
SMILESCCn1cc(-c2cc(C(=O)NC)ccc2-c2cncc3sc(C#N)cc23)c(C(F)(F)F)n1
InChIInChI=1S/C22H16F3N5OS/c1-3-30-11-18(20(29-30)22(23,24)25)15-6-12(21(31)27-2)4-5-14(15)17-9-28-10-19-16(17)7-13(8-26)32-19/h4-7,9-11H,3H2,1-2H3,(H,27,31)
InChIKeyIQAUOYRQKRFAEO-UHFFFAOYSA-N
XLogP5.10
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide?
The IUPAC name of 4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide (CID 166491437) is 4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide.
What is the SMILES notation for 4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide?
The canonical SMILES for 4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide is CCn1cc(-c2cc(C(=O)NC)ccc2-c2cncc3sc(C#N)cc23)c(C(F)(F)F)n1.
What is the InChIKey of 4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide?
The InChIKey is IQAUOYRQKRFAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5OS/c1-3-30-11-18(20(29-30)22(23,24)25)15-6-12(21(31)27-2)4-5-14(15)17-9-28-10-19-16(17)7-13(8-26)32-19/h4-7,9-11H,3H2,1-2H3,(H,27,31).
What are the key properties of 4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide?
4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide has a molecular weight of 455.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide is sourced from PubChem (CID 166491437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).