2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole

C36H21FN6OS — CID 141325330

IUPAC2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole
SMILESFc1c(-c2ccccn2)c(-c2nc3ccccc3o2)c(-c2ccc[nH]2)c(-c2cc3ncccc3[nH]2)c1-c1cc2ncccc2s1
InChIInChI=1S/C36H21FN6OS/c37-35-32(23-9-3-4-14-38-23)34(36-43-21-8-1-2-12-27(21)44-36)30(22-11-6-15-39-22)31(26-18-24-20(42-26)10-5-16-40-24)33(35)29-19-25-28(45-29)13-7-17-41-25/h1-19,39,42H
InChIKeyFXFHPNOGBYGUPD-UHFFFAOYSA-N
MW604.67 g/mol
LogP9.51
Rot. Bonds5

About 2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole

2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole (PubChem CID 141325330) has the molecular formula C36H21FN6OS and a molecular weight of 604.67 g/mol. Its IUPAC name is 2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole
PubChem CID141325330
Molecular FormulaC36H21FN6OS
Molecular Weight604.67 g/mol
Exact Mass604.15
IUPAC Name2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole
SMILESFc1c(-c2ccccn2)c(-c2nc3ccccc3o2)c(-c2ccc[nH]2)c(-c2cc3ncccc3[nH]2)c1-c1cc2ncccc2s1
InChIInChI=1S/C36H21FN6OS/c37-35-32(23-9-3-4-14-38-23)34(36-43-21-8-1-2-12-27(21)44-36)30(22-11-6-15-39-22)31(26-18-24-20(42-26)10-5-16-40-24)33(35)29-19-25-28(45-29)13-7-17-41-25/h1-19,39,42H
InChIKeyFXFHPNOGBYGUPD-UHFFFAOYSA-N
XLogP9.51
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole with MolForge

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Related Compounds

8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole
CID 10155630
8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole
CID 12018463
8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride
CID 68683639
8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride
CID 68687211
2-[3-[2-[2-[4-(furan-2-yl)-3-(1H-indol-2-yl)thiophen-2-yl]-1H-pyrrol-3-yl]-3-pyridinyl]pyrazin-2-yl]-1,3-oxazole
CID 91516242
2-[2-(1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl)thieno[2,3-c]pyridin-5-yl]furo[2,3-c]pyridine
CID 123396145
6-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2-thieno[3,2-b]pyridin-6-ylfuro[3,2-b]pyridine
CID 126703142
5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2-thieno[3,2-b]pyridin-6-ylfuro[3,2-b]pyridine
CID 130434104
6-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2-thieno[3,2-b]pyridin-5-ylfuro[3,2-b]pyridine
CID 130453316
2-[2-(1H-pyrrolo[3,2-b]pyridin-6-yl)thieno[3,2-b]pyridin-6-yl]furo[3,2-b]pyridine
CID 139449409
1-[6-(furan-2-yl)-4-(1H-indol-2-yl)-2-pyrazin-2-yl-5-thiophen-2-yl-3-pyridinyl]-2H-isoindole
CID 140970254
2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole
CID 141069858

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole (CID 141325330) is 2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole is Fc1c(-c2ccccn2)c(-c2nc3ccccc3o2)c(-c2ccc[nH]2)c(-c2cc3ncccc3[nH]2)c1-c1cc2ncccc2s1.
What is the InChIKey of 2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole?
The InChIKey is FXFHPNOGBYGUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21FN6OS/c37-35-32(23-9-3-4-14-38-23)34(36-43-21-8-1-2-12-27(21)44-36)30(22-11-6-15-39-22)31(26-18-24-20(42-26)10-5-16-40-24)33(35)29-19-25-28(45-29)13-7-17-41-25/h1-19,39,42H.
What are the key properties of 2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole?
2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole has a molecular weight of 604.67 g/mol, XLogP of 9.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 141325330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).