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

C28H18F4N6O2S — CID 25055101

IUPACN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C28H18F4N6O2S/c1-37-14-21(34-15-37)24-12-20-25(41-24)23(9-10-33-20)40-22-8-7-16(11-19(22)29)36-27(39)18-13-35-38(26(18)28(30,31)32)17-5-3-2-4-6-17/h2-15H,1H3,(H,36,39)
InChIKeyDVRMYRDLCLUXQP-UHFFFAOYSA-N
MW578.55 g/mol
LogP7.09
Rot. Bonds6

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

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 25055101) has the molecular formula C28H18F4N6O2S and a molecular weight of 578.55 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-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-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID25055101
Molecular FormulaC28H18F4N6O2S
Molecular Weight578.55 g/mol
Exact Mass578.11
IUPAC NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C28H18F4N6O2S/c1-37-14-21(34-15-37)24-12-20-25(41-24)23(9-10-33-20)40-22-8-7-16(11-19(22)29)36-27(39)18-13-35-38(26(18)28(30,31)32)17-5-3-2-4-6-17/h2-15H,1H3,(H,36,39)
InChIKeyDVRMYRDLCLUXQP-UHFFFAOYSA-N
XLogP7.09
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 57.09
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-phenyl-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-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 25055101) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-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-phenyl-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-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)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-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DVRMYRDLCLUXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F4N6O2S/c1-37-14-21(34-15-37)24-12-20-25(41-24)23(9-10-33-20)40-22-8-7-16(11-19(22)29)36-27(39)18-13-35-38(26(18)28(30,31)32)17-5-3-2-4-6-17/h2-15H,1H3,(H,36,39).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 578.55 g/mol, XLogP of 7.09, 6 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-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25055101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).