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

C23H16F4N6O2S — CID 25055104

IUPACN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C)c5C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C23H16F4N6O2S/c1-32-10-16(29-11-32)19-8-15-20(36-19)18(5-6-28-15)35-17-4-3-12(7-14(17)24)31-22(34)13-9-30-33(2)21(13)23(25,26)27/h3-11H,1-2H3,(H,31,34)
InChIKeyQWBMMYUQYVEPPM-UHFFFAOYSA-N
MW516.48 g/mol
LogP5.63
Rot. Bonds5

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

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 25055104) has the molecular formula C23H16F4N6O2S and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID25055104
Molecular FormulaC23H16F4N6O2S
Molecular Weight516.48 g/mol
Exact Mass516.10
IUPAC NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C)c5C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C23H16F4N6O2S/c1-32-10-16(29-11-32)19-8-15-20(36-19)18(5-6-28-15)35-17-4-3-12(7-14(17)24)31-22(34)13-9-30-33(2)21(13)23(25,26)27/h3-11H,1-2H3,(H,31,34)
InChIKeyQWBMMYUQYVEPPM-UHFFFAOYSA-N
XLogP5.63
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 25055104) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C)c5C(F)(F)F)cc4F)c3s2)c1.
What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QWBMMYUQYVEPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N6O2S/c1-32-10-16(29-11-32)19-8-15-20(36-19)18(5-6-28-15)35-17-4-3-12(7-14(17)24)31-22(34)13-9-30-33(2)21(13)23(25,26)27/h3-11H,1-2H3,(H,31,34).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25055104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).