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

C34H25FN6O3S — CID 122186960

IUPACN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccccc1-c1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1
InChIInChI=1S/C34H25FN6O3S/c1-40-19-27(37-20-40)31-17-26-33(45-31)30(14-15-36-26)44-29-13-12-21(16-25(29)35)39-34(42)24-18-38-41(22-8-4-3-5-9-22)32(24)23-10-6-7-11-28(23)43-2/h3-20H,1-2H3,(H,39,42)
InChIKeyMPKSQOZOHKEBQM-UHFFFAOYSA-N
MW616.68 g/mol
LogP7.74
Rot. Bonds8

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

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 122186960) has the molecular formula C34H25FN6O3S and a molecular weight of 616.68 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID122186960
Molecular FormulaC34H25FN6O3S
Molecular Weight616.68 g/mol
Exact Mass616.17
IUPAC NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccccc1-c1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1
InChIInChI=1S/C34H25FN6O3S/c1-40-19-27(37-20-40)31-17-26-33(45-31)30(14-15-36-26)44-29-13-12-21(16-25(29)35)39-34(42)24-18-38-41(22-8-4-3-5-9-22)32(24)23-10-6-7-11-28(23)43-2/h3-20H,1-2H3,(H,39,42)
InChIKeyMPKSQOZOHKEBQM-UHFFFAOYSA-N
XLogP7.74
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 122186960) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccccc1-c1c(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-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is MPKSQOZOHKEBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN6O3S/c1-40-19-27(37-20-40)31-17-26-33(45-31)30(14-15-36-26)44-29-13-12-21(16-25(29)35)39-34(42)24-18-38-41(22-8-4-3-5-9-22)32(24)23-10-6-7-11-28(23)43-2/h3-20H,1-2H3,(H,39,42).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 616.68 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 122186960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).