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

C34H24FN5O2S — CID 122186958

IUPACN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cc(-c6ccccc6)n(-c6ccccc6)c5)cc4F)c3s2)c1
InChIInChI=1S/C34H24FN5O2S/c1-39-20-28(37-21-39)32-18-27-33(43-32)31(14-15-36-27)42-30-13-12-24(17-26(30)35)38-34(41)23-16-29(22-8-4-2-5-9-22)40(19-23)25-10-6-3-7-11-25/h2-21H,1H3,(H,38,41)
InChIKeyKNIRVRLUQOCHFV-UHFFFAOYSA-N
MW585.66 g/mol
LogP8.34
Rot. Bonds7

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

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide (PubChem CID 122186958) has the molecular formula C34H24FN5O2S and a molecular weight of 585.66 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide
PubChem CID122186958
Molecular FormulaC34H24FN5O2S
Molecular Weight585.66 g/mol
Exact Mass585.16
IUPAC NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cc(-c6ccccc6)n(-c6ccccc6)c5)cc4F)c3s2)c1
InChIInChI=1S/C34H24FN5O2S/c1-39-20-28(37-21-39)32-18-27-33(43-32)31(14-15-36-27)42-30-13-12-24(17-26(30)35)38-34(41)23-16-29(22-8-4-2-5-9-22)40(19-23)25-10-6-3-7-11-25/h2-21H,1H3,(H,38,41)
InChIKeyKNIRVRLUQOCHFV-UHFFFAOYSA-N
XLogP8.34
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-1,5-diphenylpyrrole-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide (CID 122186958) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cc(-c6ccccc6)n(-c6ccccc6)c5)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]-1,5-diphenylpyrrole-3-carboxamide?
The InChIKey is KNIRVRLUQOCHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24FN5O2S/c1-39-20-28(37-21-39)32-18-27-33(43-32)31(14-15-36-27)42-30-13-12-24(17-26(30)35)38-34(41)23-16-29(22-8-4-2-5-9-22)40(19-23)25-10-6-3-7-11-25/h2-21H,1H3,(H,38,41).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide has a molecular weight of 585.66 g/mol, XLogP of 8.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1,5-diphenylpyrrole-3-carboxamide is sourced from PubChem (CID 122186958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).