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

C28H21FN6O2S — CID 25055102

IUPACN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1
InChIInChI=1S/C28H21FN6O2S/c1-17-20(14-32-35(17)19-6-4-3-5-7-19)28(36)33-18-8-9-24(21(29)12-18)37-25-10-11-30-22-13-26(38-27(22)25)23-15-34(2)16-31-23/h3-16H,1-2H3,(H,33,36)
InChIKeyLKHSVIZPSAOZJI-UHFFFAOYSA-N
MW524.58 g/mol
LogP6.37
Rot. Bonds6

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

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 25055102) has the molecular formula C28H21FN6O2S and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID25055102
Molecular FormulaC28H21FN6O2S
Molecular Weight524.58 g/mol
Exact Mass524.14
IUPAC NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1
InChIInChI=1S/C28H21FN6O2S/c1-17-20(14-32-35(17)19-6-4-3-5-7-19)28(36)33-18-8-9-24(21(29)12-18)37-25-10-11-30-22-13-26(38-27(22)25)23-15-34(2)16-31-23/h3-16H,1-2H3,(H,33,36)
InChIKeyLKHSVIZPSAOZJI-UHFFFAOYSA-N
XLogP6.37
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.37
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]-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide (CID 25055102) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-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]-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1.
What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is LKHSVIZPSAOZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O2S/c1-17-20(14-32-35(17)19-6-4-3-5-7-19)28(36)33-18-8-9-24(21(29)12-18)37-25-10-11-30-22-13-26(38-27(22)25)23-15-34(2)16-31-23/h3-16H,1-2H3,(H,33,36).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 524.58 g/mol, XLogP of 6.37, 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]-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 25055102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).