1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C26H22F4N6O2S — CID 46888806

IUPAC1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C(C)(C)C)c5C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C26H22F4N6O2S/c1-25(2,3)36-23(26(28,29)30)15(11-33-36)24(37)34-14-5-6-19(16(27)9-14)38-20-7-8-31-17-10-21(39-22(17)20)18-12-35(4)13-32-18/h5-13H,1-4H3,(H,34,37)
InChIKeyCGLQYOUHMNTUAK-UHFFFAOYSA-N
MW558.56 g/mol
LogP6.85
Rot. Bonds5

About 1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46888806) has the molecular formula C26H22F4N6O2S and a molecular weight of 558.56 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46888806
Molecular FormulaC26H22F4N6O2S
Molecular Weight558.56 g/mol
Exact Mass558.15
IUPAC Name1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C(C)(C)C)c5C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C26H22F4N6O2S/c1-25(2,3)36-23(26(28,29)30)15(11-33-36)24(37)34-14-5-6-19(16(27)9-14)38-20-7-8-31-17-10-21(39-22(17)20)18-12-35(4)13-32-18/h5-13H,1-4H3,(H,34,37)
InChIKeyCGLQYOUHMNTUAK-UHFFFAOYSA-N
XLogP6.85
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46888806) is 1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C(C)(C)C)c5C(F)(F)F)cc4F)c3s2)c1.
What is the InChIKey of 1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CGLQYOUHMNTUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2S/c1-25(2,3)36-23(26(28,29)30)15(11-33-36)24(37)34-14-5-6-19(16(27)9-14)38-20-7-8-31-17-10-21(39-22(17)20)18-12-35(4)13-32-18/h5-13H,1-4H3,(H,34,37).
What are the key properties of 1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 558.56 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46888806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).